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 | -115.472345 |
Energy at 298.15K | |
HF Energy | -115.053899 |
Nuclear repulsion energy | 40.403078 |
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' | 3920 | 3706 | 24.61 | |||
2 | A' | 3176 | 3003 | 25.71 | |||
3 | A' | 3054 | 2887 | 44.39 | |||
4 | A' | 1550 | 1465 | 2.93 | |||
5 | A' | 1520 | 1437 | 4.26 | |||
6 | A' | 1421 | 1344 | 29.97 | |||
7 | A' | 1119 | 1058 | 10.92 | |||
8 | A' | 1087 | 1028 | 95.50 | |||
9 | A" | 3110 | 2940 | 56.82 | |||
10 | A" | 1534 | 1451 | 1.66 | |||
11 | A" | 1202 | 1137 | 1.05 | |||
12 | A" | 325 | 307 | 110.17 |
A | B | C |
---|---|---|
4.28097 | 0.83270 | 0.80318 |
Point Group is Cs