Open Access
Table A.1.
Energetics, geometry and spectroscopic parameters of C2HNO isomers computed at the CCSD(T)-F12/cc-pVTZ-F12 level of theory.
| Geometry | Formula | Er | ErZPVE | Structural parameter | Rotational constant | ω | μ |
|---|---|---|---|---|---|---|---|
| R = 1.104, R1 = 1.337, | ω1 = 2953.45, ω2 = 2214.51, | ||||||
 |
HCNCO | 212.74 | 207.35 | R2 = 1.234, R3 = 1.169 | Ae = 205.3764582, | ω3 = 1499.03, ω4 = 1276.45, | |
| (f5) | θ = 104.255 | Be = 4.8152121, | ω5 = 967.99, ω6 = 529.53, | 1.21 | |||
| β = 168.532 | Ce = 4.7049020 | ω7 = 214.33, ω8 = 716.35, | |||||
| ω9 = 243.99 | |||||||
| R = 1.019, R1 = 1.248, | |||||||
| R2 = 1.443, R3 = 1.356, | ω1 = 3490.7, ω2 = 1855.9, | ||||||
 |
HNCCO | 311.58 | 308.76 | R4 = 1.429, | Ae = 37.0145022, | ω3 = 1246.8,ω4 = 1148.9, | |
| (f8) | θ = 109.977 | Be = 8.0774744, | ω5 = 900.8, ω6 = 666.7, | 1.43 | |||
| β = 130.538 | Ce = 6.6305298 | ω7 = 436.3, ω8 = 850.4, | |||||
| γ = 61.303 | ω9 = 447.3 | ||||||
| R = 1.021, R1 = 1.294, | ω1 = 3439.1, ω2 = 1439.0, | ||||||
 |
HNCCO | R2 = 1.624, R3 = 1.362, | Ae = 20.0022407, | ω3 = 1265.1, ω4 = 1080.5, | |||
| (f9) | 684.16 | 678.08 | R4 = 1.481 | Be = 14.7503823, | ω5 = 900.9, ω6 = 854.5, | 3.93 | |
| θ = 140.656 | Ce = 8.4897390 | ω7 = 635.9, ω8 = 503.6, | |||||
| β = 90.365 | ω9 = 382.3 | ||||||
| R = 0.969, R1 = 1.307, | ω1 = 3706.54, ω2 = 2136.65, | ||||||
 |
HOCCN | R2 = 1.456, R3 = 1.175 | Ae = 69.3555557, | ω3 = 1390.65, ω4 = 1335.78, | |||
| (f10) | 191.27 | 191.60 | Be = 5.0339067, | ω5 = 870.87, ω6 = 634.63, | 4.18 | ||
| θ = 106.923 | Ce = 4.6932642 | ω7 = 281.16, ω8 = 879.74, | |||||
| β = 168.749 | ω9 = 334.04 | ||||||
| R = 0.978, R1 = 1.302, | ω1 = 3548.32, ω2 = 2022.77, | ||||||
 |
HOCNC | 244.80 | 242.24 | R2 = 1.395, R3 = 1.191 | Ae= 61.0417609, | ω3 = 1379.50, ω4 = 1317.41, | |
| (f11) | θ = 109.558 | Be = 5.7133531, | ω5 = 890.77, ω6 = 636.11, | ||||
| β = 113.328 | Ce = 5.2243658 | ω7 = 232.34, ω8 = 840.52, | 2.33 | ||||
| γ = 167.976 | ω9 = 221.36 | ||||||
| R = 0.968, R1 = 1.305, | |||||||
| R2 = 1.299, R3 = 1.422 | ω1 = 3730, ω2 = 1794.63, | ||||||
 |
c-HOCNC | 318.75 | 147.59 | R4 = 1.400 | Ae = 37.0251683, | ω3 = 1478.02, ω4 = 1233.78, | |
| (f12) | θ = 108.821 | Be = 8.026030, | ω5 = 1094.58, ω6 = 811.47, | 3.79 | |||
| β = 136.856 | Ce = 6.5961644 | ω7 = 420.75, ω8 = 626.43, | |||||
| γ = 63.419 | ω9 = 420.75 | ||||||
| R = 1.062, R1 = 1.217, | ω1 = 3463.4, ω2 = 2073.8, | ||||||
 |
HCCNO | 354.19 | 347.10 | R2 = 1.384, R3 = 1.236 | Ae = 78.2420861, | ω3 = 1404.1, ω4 = 916.7, | |
| (f13) | θ = 169.920 | Be = 5.2122620, | ω5 = 662.9, ω6 = 581.2, | 2.62 | |||
| β = 114.077 | Ce = 4.8867227 | ω7 = 254.5, ω8 = 686.7, | |||||
| ω9 = 288.1 | |||||||
| R = 1.088, R1 = 1.315, | ω1 = 3154.0, ω2 = 1654.1, | ||||||
 |
HCCNO | R2 = 1.467, R3 = 1.216 | Ae = 29.8586533, | ω3 = 1417.0, ω4 = 1020.6, | |||
| (f14) | 483.81 | 529.31 | θ = 114.634 | Be = 7.0361659, | ω5 = 834.3, ω6 = 500.9, | ||
| β = 116.200 | Ce = 5.8195235 | ω7 = 225.6, ω8 = 614.5, | 1.93 | ||||
| γ = 115.590 | ω9 = 194.4 | ||||||
| R = 0.975, R1 = 1.353, | |||||||
| R2 = 1.314, R3 = 1.543, | ω1 = 3651.8, ω2 = 1621.3, | ||||||
 |
HONCC | R4 = 1.316 | Ae = 33.3796078, | ω3 = 1531.1, ω4 = 1275.6, | |||
| (f15) | 551.77 | 549.01 | θ = 103.726 | Be = 8.5614292, | ω5 = 901.0, ω6 = 725.3, | ||
| β = 142.916 | Ce = 6.8137835 | ω7 = 407.8, ω8 = 500.5, | 3.42 | ||||
| γ = 71.867 | ω9 = 440.4 |
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