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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 | C1 | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -114.740319 |
| Energy at 298.15K | -114.743232 |
| Nuclear repulsion energy | 34.090255 |
| 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 | 3212 | 3024 | 72.66 | |||
| 2 | A | 3110 | 2928 | 35.18 | |||
| 3 | A | 3031 | 2853 | 4.51 | |||
| 4 | A | 1715 | 1615 | 3.43 | |||
| 5 | A | 1576 | 1484 | 6.63 | |||
| 6 | A | 1448 | 1363 | 5.74 | |||
| 7 | A | 1130 | 1064 | 10.57 | |||
| 8 | A | 1002 | 943 | 3.07 | |||
| 9 | A | 838 | 789 | 41.47 |
| A | B | C |
|---|---|---|
| 5.27707 | 0.91008 | 0.90614 |
Point Group is C1