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 | -115.382707 |
Energy at 298.15K | |
HF Energy | -115.049186 |
Nuclear repulsion energy | 40.386201 |
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' | 3973 | 3671 | 31.39 | |||
2 | A' | 3213 | 2969 | 35.26 | |||
3 | A' | 3081 | 2847 | 55.34 | |||
4 | A' | 1545 | 1427 | 3.71 | |||
5 | A' | 1525 | 1409 | 9.06 | |||
6 | A' | 1434 | 1325 | 32.51 | |||
7 | A' | 1146 | 1059 | 51.14 | |||
8 | A' | 1106 | 1022 | 61.75 | |||
9 | A" | 3140 | 2901 | 78.39 | |||
10 | A" | 1528 | 1412 | 1.66 | |||
11 | A" | 1206 | 1114 | 2.06 | |||
12 | A" | 346 | 320 | 116.68 |
A | B | C |
---|---|---|
4.24048 | 0.83517 | 0.80541 |
Point Group is Cs