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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2v | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -116.186908 |
| Energy at 298.15K | -116.190195 |
| HF Energy | -115.822614 |
| Nuclear repulsion energy | 64.041825 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3420 | 3159 | 0.11 | |||
| 2 | A1 | 3161 | 2920 | 60.16 | |||
| 3 | A1 | 1815 | 1676 | 13.13 | |||
| 4 | A1 | 1608 | 1485 | 3.94 | |||
| 5 | A1 | 1238 | 1143 | 0.34 | |||
| 6 | A1 | 981 | 907 | 3.45 | |||
| 7 | A2 | 1065 | 984 | 0.00 | |||
| 8 | A2 | 886 | 818 | 0.00 | |||
| 9 | B1 | 3226 | 2980 | 55.13 | |||
| 10 | B1 | 1168 | 1079 | 2.35 | |||
| 11 | B1 | 623 | 576 | 79.64 | |||
| 12 | B2 | 3372 | 3115 | 0.01 | |||
| 13 | B2 | 1145 | 1058 | 31.54 | |||
| 14 | B2 | 1106 | 1021 | 27.18 | |||
| 15 | B2 | 853 | 787 | 14.24 |
| A | B | C |
|---|---|---|
| 1.01237 | 0.73740 | 0.46594 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.857 |
| C2 | 0.000 | 0.645 | -0.499 |
| C3 | 0.000 | -0.645 | -0.499 |
| H4 | 0.000 | 1.576 | -1.035 |
| H5 | 0.000 | -1.576 | -1.035 |
| H6 | 0.909 | 0.000 | 1.456 |
| H7 | -0.909 | 0.000 | 1.456 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5011 | 1.5011 | 2.4624 | 2.4624 | 1.0889 | 1.0889 | C2 | 1.5011 | 1.2896 | 1.0748 | 2.2848 | 2.2502 | 2.2502 | C3 | 1.5011 | 1.2896 | 2.2848 | 1.0748 | 2.2502 | 2.2502 | H4 | 2.4624 | 1.0748 | 2.2848 | 3.1524 | 3.0849 | 3.0849 | H5 | 2.4624 | 2.2848 | 1.0748 | 3.1524 | 3.0849 | 3.0849 | H6 | 1.0889 | 2.2502 | 2.2502 | 3.0849 | 3.0849 | 1.8183 | H7 | 1.0889 | 2.2502 | 2.2502 | 3.0849 | 3.0849 | 1.8183 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 64.562 | C1 | C2 | H4 | 145.372 | |
| C1 | C3 | C2 | 64.562 | C1 | C3 | H5 | 145.372 | |
| C2 | C1 | C3 | 50.877 | C2 | C1 | H6 | 119.800 | |
| C2 | C1 | H7 | 119.800 | C2 | C3 | H5 | 150.067 | |
| C3 | C1 | H6 | 119.800 | C3 | C1 | H7 | 119.800 | |
| C3 | C2 | H4 | 150.067 | H6 | C1 | H7 | 113.221 |
Electronic state