Table 1.
Structural parameters, relative energy (kJmol−1), equilibrium rotational constant (GHz), and frequencies (cm−1) of the C2HNO isomers at the CCSD(T)-F12/cc-pVTZ-F12 level of theory.
| Geometry | Formula | Er |  |
Structural | Rotational | ω | μ |
|---|---|---|---|---|---|---|---|
| (Label) | parameter | constant | |||||
| R = 1.096, R1 = 1.220, | ω1 = 3044.8, ω2 = 2181.9, | ||||||
 |
HCOCN | 0.00 | 0.00 | R2 = 1.469, R3 = 1.173 | Ae = 66.0362317, | ω3 = 1705.6, ω4 = 1407.5, | |
| (f1) | θ = 122.10 | Be = 4.9735855, | ω5 = 935.3, ω6 = 622.2 | 2.50 | |||
| β = 152.592, | Ce = 4.6252315 | ω7 = 287.5, ω8 = 984.1, | |||||
| ω9 = 347.6 | |||||||
| ω1 = 3083.8, ω2 = 2130.7, | |||||||
 |
HCONC | R = 1.094, R1 = 1.194 | Ae = 70.3944048 | ω3 = 1788.0,ω4 = 1406.2 | |||
| (f2) | 53.39 | 52.42 | R2 = 1.409, R3 = 1.179 | Be = 5.4489738, | ω5 = 968.3, ω6 = 624.6, | 2.49 | |
| θ = 22.567 | Ce = 5.0574918 | ω7 = 163.6, ω8 = 1010.2, | |||||
| ω9 = 178.7 | |||||||
| R = 1.083, R1 = 1.194, | |||||||
| R2 = 1.432, R3 = 1.325 | ω1 = 3193.9, ω2 = 1974.0, | ||||||
 |
c-HCNCO | 124.30 | 123.89 | R4 = 1.396 | Ae = 37.7362249, | ω3 = 1454.6,ω4 = 1209.7, | |
| (f4) | θ = 134.558 | Be = 8.0067697, | ω5 = 909.2, ω6 = 777.4, | 3.58 | |||
| β = 55.835 | Ce = 6.6052795 | ω7 = 543.6, ω8 = 852.5 | |||||
| γ = 158.782 | ω9 = 532.1 | ||||||
| ω1 = 3406.6, ω2 = 1986.8, | |||||||
 |
HNCCO | R = 1.024, R1 = 1.269, | Ae = 195.6023956, | ω3 = 1649.3,ω4 = 1210.8, | |||
| (f6) | 150.61 | 147.59 | R2 = 1.380, R3 = 1.173 | Be = 4.4576661, | ω5 = 827.1, ω6 = 443.3, | 1.25 | |
| θ = 109.103 | Ce = 4.3583420 | ω7 = 318.9, ω8 = 891.6, | |||||
| ω9 = 276.7 |
Notes. Energies are given relative to the reference (f1) energy of -206.50059493 Eh at CCSD(T)-F12/cc-pVTZ-F12. Energies are given relative to the reference (f1) zeropoint of 0.02623639 Eh at CCSD(T)-F12/cc-pVTZ-F12.
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