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 | -476.812724 |
Energy at 298.15K | -476.816411 |
HF Energy | -476.812724 |
Nuclear repulsion energy | 92.609234 |
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' | 3240 | 3144 | 6.61 | |||
2 | A' | 3180 | 3086 | 1.46 | |||
3 | A' | 3147 | 3054 | 1.91 | |||
4 | A' | 2657 | 2578 | 1.91 | |||
5 | A' | 1651 | 1602 | 57.01 | |||
6 | A' | 1416 | 1374 | 9.53 | |||
7 | A' | 1299 | 1261 | 1.51 | |||
8 | A' | 1074 | 1043 | 21.92 | |||
9 | A' | 887 | 860 | 3.88 | |||
10 | A' | 689 | 669 | 21.04 | |||
11 | A' | 378 | 367 | 3.59 | |||
12 | A" | 980 | 951 | 19.31 | |||
13 | A" | 904 | 877 | 44.56 | |||
14 | A" | 604 | 586 | 16.50 | |||
15 | A" | 275 | 267 | 10.81 |