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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -115.415439 |
| Energy at 298.15K | |
| HF Energy | -115.051419 |
| Nuclear repulsion energy | 40.226435 |
| 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' | 3915 | 3656 | 25.56 | |||
| 2 | A' | 3215 | 3002 | 28.72 | |||
| 3 | A' | 3081 | 2877 | 59.91 | |||
| 4 | A' | 1561 | 1457 | 3.75 | |||
| 5 | A' | 1526 | 1425 | 9.14 | |||
| 6 | A' | 1392 | 1300 | 24.00 | |||
| 7 | A' | 1096 | 1023 | 10.12 | |||
| 8 | A' | 1075 | 1004 | 114.79 | |||
| 9 | A" | 3146 | 2937 | 59.53 | |||
| 10 | A" | 1548 | 1445 | 1.59 | |||
| 11 | A" | 1201 | 1121 | 1.26 | |||
| 12 | A" | 318 | 297 | 140.80 |
| A | B | C |
|---|---|---|
| 4.27773 | 0.82258 | 0.79398 |
Point Group is Cs