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 | -207.640847 |
Energy at 298.15K | |
HF Energy | -207.640847 |
Nuclear repulsion energy | 104.786526 |
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' | 3303 | 3148 | 0.70 | 59.48 | 0.69 | 0.81 |
2 | A' | 3212 | 3061 | 4.15 | 149.26 | 0.15 | 0.27 |
3 | A' | 3194 | 3044 | 3.94 | 15.72 | 0.72 | 0.84 |
4 | A' | 1723 | 1642 | 5.26 | 12.78 | 0.12 | 0.22 |
5 | A' | 1662 | 1584 | 119.18 | 71.68 | 0.28 | 0.44 |
6 | A' | 1431 | 1363 | 22.21 | 20.15 | 0.40 | 0.57 |
7 | A' | 1297 | 1236 | 1.53 | 7.14 | 0.53 | 0.69 |
8 | A' | 1172 | 1118 | 68.99 | 22.37 | 0.50 | 0.67 |
9 | A' | 911 | 868 | 25.97 | 0.10 | 0.38 | 0.55 |
10 | A' | 621 | 592 | 2.22 | 6.93 | 0.27 | 0.42 |
11 | A' | 345 | 329 | 1.31 | 0.66 | 0.67 | 0.81 |
12 | A" | 1019 | 971 | 39.16 | 0.12 | 0.75 | 0.86 |
13 | A" | 1007 | 960 | 19.19 | 1.66 | 0.75 | 0.86 |
14 | A" | 687 | 655 | 0.63 | 7.94 | 0.75 | 0.86 |
15 | A" | 180 | 172 | 0.10 | 1.41 | 0.75 | 0.86 |