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 | -115.461550 |
Energy at 298.15K | |
HF Energy | -115.060424 |
Nuclear repulsion energy | 39.894983 |
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' | 3821 | 3706 | ||||
2 | A' | 3134 | 3040 | ||||
3 | A' | 3008 | 2918 | ||||
4 | A' | 1493 | 1449 | ||||
5 | A' | 1459 | 1416 | ||||
6 | A' | 1372 | 1331 | ||||
7 | A' | 1068 | 1036 | ||||
8 | A' | 1038 | 1007 | ||||
9 | A" | 3074 | 2982 | ||||
10 | A" | 1482 | 1438 | ||||
11 | A" | 1161 | 1127 | ||||
12 | A" | 308 | 299 |
A | B | C |
---|---|---|
4.18267 | 0.81004 | 0.78190 |
Point Group is Cs