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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 | -114.772250 |
| Energy at 298.15K | -114.775153 |
| Nuclear repulsion energy | 34.305203 |
| 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 | 3154 | 2979 | 28.78 | |||
| 2 | A | 3120 | 2947 | 22.77 | |||
| 3 | A | 3035 | 2867 | 3.53 | |||
| 4 | A | 1553 | 1467 | 4.70 | |||
| 5 | A | 1450 | 1369 | 12.29 | |||
| 6 | A | 1431 | 1352 | 10.39 | |||
| 7 | A | 1144 | 1081 | 9.28 | |||
| 8 | A | 984 | 929 | 1.26 | |||
| 9 | A | 831 | 784 | 44.97 |
| A | B | C |
|---|---|---|
| 5.28670 | 0.92533 | 0.92077 |
Point Group is C1