| |
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 | -170.347025 |
| Energy at 298.15K | -170.349367 |
| Nuclear repulsion energy | 89.619318 |
| 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' | 3338 | 3142 | 4.27 | |||
| 2 | A' | 3271 | 3079 | 1.66 | |||
| 3 | A' | 3238 | 3048 | 1.23 | |||
| 4 | A' | 2338 | 2201 | 1.66 | |||
| 5 | A' | 1720 | 1619 | 0.85 | |||
| 6 | A' | 1487 | 1400 | 3.26 | |||
| 7 | A' | 1351 | 1271 | 0.63 | |||
| 8 | A' | 1133 | 1067 | 2.52 | |||
| 9 | A' | 892 | 839 | 1.44 | |||
| 10 | A' | 569 | 536 | 0.04 | |||
| 11 | A' | 233 | 219 | 3.20 | |||
| 12 | A" | 1010 | 951 | 31.06 | |||
| 13 | A" | 976 | 919 | 21.24 | |||
| 14 | A" | 691 | 651 | 9.43 | |||
| 15 | A" | 338 | 318 | 0.83 |
| A | B | C |
|---|---|---|
| 1.64914 | 0.16385 | 0.14904 |
Point Group is Cs