Table 1
Relative energies (ΔE, in kcal mol−1) and dipole moments (μ, in Debye) at different levels of theory.
| Energy | B3LYP/B1 | CCSD/B1 | CCSD(T)/B1 | CCSD(T)/B2 | |||
|---|---|---|---|---|---|---|---|
| ordering | Isomer name | ΔE | μ | ΔE | μ | ΔE | ΔE |
| (1) | Methyl isocyanate | 0.0 | 3.02 | 0.0 | 3.10 | 0.0 | 0.0 |
| (2) | Hydroxyacetonitrile | 18.6 | 3.03 | 10.8 | 2.97 | 12.1 | 12.7 |
| (3) | Iminoacetaldehyde | 22.8 | 2.34 | 18.3 | 2.27 | 18.9 | 19.3 |
| (4) | N-methyleneformamide | 21.5 | 3.05 | 18.5 | 2.97 | 19.0 | 19.3 |
| (5) | Methyl cyanate | 30.0 | 4.66 | 24.7 | 4.59 | 25.7 | 26.2 |
| (6) | 2-aminoethenone | 28.5 | 2.55 | 26.6 | 2.52 | 27.3 | 27.3 |
| (7) | Hydroxyisocyanomethane | 36.4 | 3.07 | 28.7 | 3.08 | 30.4 | 30.9 |
| (8) | Aziridin-2-one | 37.9 | 3.43 | 35.2 | 3.42 | 35.4 | 35.5 |
| (9) | 2H-1,3-oxazete | 42.6 | 0.95 | 36.1 | 0.87 | 36.1 | 36.4 |
| (10) | 2-oxiranimine | 43.0 | 1.65 | 39.8 | 1.61 | 39.7 | 40.2 |
| (11) | 2-iminoethenol | 41.8 | 0.92 | 40.6 | 0.93 | 41.1 | 41.1 |
| (12) | 2-hydroxy-3H-azirine | 48.1 | 1.51 | 43.3 | 1.43 | 43.4 | 43.5 |
| (13) | 2-hydroxy-azirine | 53.3 | 1.58 | 46.9 | 1.60 | 47.2 | 47.4 |
| (14) | Hydroxy(methyleneamino)methylidene | 53.1 | 0.70 | 55.5 | 1.02 | 54.7 | 54.9 |
| (15) | Aminoethynol | 57.1 | 0.77 | 54.9 | 0.77 | 56.2 | 55.7 |
| (16) | Acetonitrile-N-oxyde | 55.0 | 4.49 | 58.0 | 4.80 | 56.0 | 56.3 |
| (17) | Formamidomethylidene | 59.0 | 3.37 | 54.8 | 3.43 | 55.9 | 56.4 |
| (18) | [(Z)-hydroxymethyleneamino]methylidene | 61.4 | 3.62 | 63.3 | 3.75 | 62.6 | 62.9 |
| (19) | Nitrosoethylene | 67.6 | 3.35 | 65.5 | 2.99 | 64.5 | 65.1 |
| (20) | N-hydroxyethenimine | 65.6 | 0.42 | 66.7 | 0.50 | 65.9 | 66.4 |
| (21) | 3-methyloxazirine | 72.1 | 4.02 | 69.4 | 3.99 | 65.3 | 66.4 |
| (22) | 4H-1,2-oxazete | 72.2 | 3.56 | 66.9 | 3.61 | 65.9 | 66.6 |
| (23) | 3-hydroxy-iminoethylidene | 73.7 | 2.74 | 68.3 | 2.79 | 69.1 | 69.7 |
| (24) (a) | 2-amino-2-oxoethylidene | 70.9 | 3.05 | 68.1 | 3.16 | 70.8 | 71.5 |
| (25) | 2H-1,3-oxazet-3-ium-2-ide | 79.6 | 2.62 | 79.0 | 2.65 | 75.2 | 75.2 |
| (26) | 3-methylenoxaziridine | 79.6 | 1.91 | 77.0 | 1.98 | 75.7 | 76.5 |
| (27) | 2H-1,2-oxazete | 83.6 | 1.91 | 80.0 | 2.04 | 78.9 | 79.2 |
| (28) | 1H-aziren-2-ol | 84.8 | 1.33 | 81.5 | 1.25 | 80.8 | 80.9 |
| (29) | methyl Isofulminate | 85.9 | 4.16 | 81.2 | 4.13 | 81.7 | 82.6 |
| (30) (a) | 2-hydroxy-iminoethylidene | 84.0 | 1.08 | 79.1 | 1.16 | 82.3 | 83.1 |
| (31) | N-hydroxyethynamine | 86.8 | 0.95 | 84.5 | 0.86 | 84.8 | 84.9 |
| (32) | 2,2-aminohydroxy-ethenylidene | 95.9 | 2.71 | 91.4 | 2.56 | 91.7 | 92.0 |
| (33) | Aminoxyethyne | 94.9 | 1.98 | 92.8 | 1.92 | 92.9 | 93.3 |
| (34) | 1-oxo-2H-azirene | 97.7 | 3.59 | 100.1 | 3.90 | 97.1 | 97.4 |
| (35) | 2-methyl-oxaziridin-3-ylidene | 105.7 | 2.60 | 99.7 | 2.49 | 98.1 | 99.4 |
| (36) | 1-hydroxy-azirine | 106.3 | 1.41 | 103.3 | 1.39 | 101.7 | 102.2 |
| (37) | 1,2-oxazetidin-3-ylidene | 109.2 | 1.51 | 104.7 | 1.48 | 104.4 | 105.0 |
| (38) | 1-hydroxyaziridin-2-ylidene | 117.7 | 1.58 | 115.0 | 1.58 | 114.1 | 114.6 |
| (39) (a) | 2-hydroxyimino-ethylidene | 113.7 | 0.83 | 112.0 | 0.80 | 114.7 | 115.8 |
| (40) | 2-hydroxyamino-ethenylidene | 133.4 | 3.07 | 129.6 | 2.89 | 129.2 | 130.2 |
Notes. These relative energies and dipole moments use a two basis set (B1 = aug-ccc-pVTZ, B2 = aug-cc-pVQZ): B3LYP/B1 full optimizations with zero-point (ZPE) correction included, CCSD/B1, CCSD(T)/B1, and CCSD(T)/B2 single points calculated at the B3LYP optimized geometries. For single points the ZPE is taken at the B3LYP level. The corresponding structures are represented in Fig. 1. (a) Isomer whose electronic ground state is a triplet state.
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.