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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 | no | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -265.851746 |
| Energy at 298.15K | -265.855712 |
| Nuclear repulsion energy | 117.317047 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 4182 | 3940 | 93.76 | |||
| 2 | A | 4067 | 3832 | 26.42 | |||
| 3 | A | 4040 | 3806 | 113.57 | |||
| 4 | A | 3360 | 3166 | 17.98 | |||
| 5 | A | 2033 | 1916 | 449.62 | |||
| 6 | A | 1830 | 1724 | 111.94 | |||
| 7 | A | 1551 | 1461 | 16.87 | |||
| 8 | A | 1425 | 1342 | 11.71 | |||
| 9 | A | 1262 | 1190 | 320.40 | |||
| 10 | A | 1203 | 1134 | 1.20 | |||
| 11 | A | 710 | 669 | 211.53 | |||
| 12 | A | 693 | 653 | 63.52 | |||
| 13 | A | 378 | 356 | 234.86 | |||
| 14 | A | 216 | 204 | 144.87 | |||
| 15 | A | 134 | 127 | 92.56 | |||
| 16 | A | 119 | 112 | 6.91 | |||
| 17 | A | 88 | 83 | 32.30 | |||
| 18 | A | 64 | 61 | 9.61 |