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 | -1532.521262 |
Energy at 298.15K | -1532.522455 |
HF Energy | -1532.521262 |
Nuclear repulsion energy | 425.026855 |
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' | 2876 | 2860 | 35.42 | |||
2 | A' | 1777 | 1767 | 135.32 | |||
3 | A' | 1346 | 1339 | 9.81 | |||
4 | A' | 962 | 957 | 35.85 | |||
5 | A' | 773 | 769 | 91.76 | |||
6 | A' | 584 | 581 | 86.76 | |||
7 | A' | 407 | 405 | 6.52 | |||
8 | A' | 299 | 297 | 3.50 | |||
9 | A' | 252 | 251 | 0.73 | |||
10 | A' | 186 | 185 | 2.58 | |||
11 | A" | 965 | 960 | 18.86 | |||
12 | A" | 634 | 630 | 152.69 | |||
13 | A" | 307 | 305 | 5.24 | |||
14 | A" | 232 | 230 | 0.48 | |||
15 | A" | 81 | 80 | 4.35 |