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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 | 2A1 |
| hartrees | |
|---|---|
| Energy at 0K | -230.911155 |
| Energy at 298.15K | -230.916339 |
| Nuclear repulsion energy | 198.140573 |
| 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 | 3274 | 3093 | 0.85 | |||
| 2 | A1 | 3269 | 3087 | 4.50 | |||
| 3 | A1 | 3236 | 3056 | 0.22 | |||
| 4 | A1 | 1833 | 1732 | 3.35 | |||
| 5 | A1 | 1569 | 1482 | 15.26 | |||
| 6 | A1 | 1232 | 1163 | 0.06 | |||
| 7 | A1 | 1129 | 1066 | 15.63 | |||
| 8 | A1 | 1094 | 1033 | 0.07 | |||
| 9 | A1 | 970 | 916 | 0.52 | |||
| 10 | A1 | 645 | 609 | 2.03 | |||
| 11 | A2 | 1164 | 1100 | 0.00 | |||
| 12 | A2 | 1008 | 952 | 0.00 | |||
| 13 | A2 | 480 | 453 | 0.00 | |||
| 14 | B1 | 1182 | 1117 | 0.55 | |||
| 15 | B1 | 1070 | 1011 | 0.67 | |||
| 16 | B1 | 848 | 801 | 55.52 | |||
| 17 | B1 | 812 | 767 | 23.47 | |||
| 18 | B1 | 506 | 478 | 5.51 | |||
| 19 | B2 | 3275 | 3093 | 2.37 | |||
| 20 | B2 | 3245 | 3065 | 6.79 | |||
| 21 | B2 | 1898 | 1792 | 9.57 | |||
| 22 | B2 | 1565 | 1478 | 9.77 | |||
| 23 | B2 | 1347 | 1272 | 0.31 | |||
| 24 | B2 | 1239 | 1170 | 0.05 | |||
| 25 | B2 | 1180 | 1115 | 3.93 | |||
| 26 | B2 | 1088 | 1028 | 5.13 | |||
| 27 | B2 | 620 | 586 | 0.75 |
| A | B | C |
|---|---|---|
| 0.21882 | 0.19419 | 0.10288 |
Point Group is C2v