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 | -115.685266 |
Energy at 298.15K | |
HF Energy | -115.538743 |
Nuclear repulsion energy | 40.370376 |
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' | 3863 | 3693 | 28.47 | 68.11 | 0.25 | 0.40 |
2 | A' | 3141 | 3002 | 28.27 | 68.48 | 0.51 | 0.67 |
3 | A' | 3024 | 2891 | 59.70 | 151.01 | 0.04 | 0.08 |
4 | A' | 1531 | 1463 | 3.79 | 9.67 | 0.73 | 0.84 |
5 | A' | 1496 | 1430 | 4.12 | 2.88 | 0.44 | 0.61 |
6 | A' | 1386 | 1325 | 25.60 | 1.86 | 0.75 | 0.86 |
7 | A' | 1093 | 1044 | 0.34 | 5.70 | 0.38 | 0.55 |
8 | A' | 1058 | 1011 | 117.31 | 1.73 | 0.41 | 0.58 |
9 | A" | 3072 | 2936 | 61.97 | 66.41 | 0.75 | 0.86 |
10 | A" | 1516 | 1449 | 1.99 | 10.11 | 0.75 | 0.86 |
11 | A" | 1183 | 1131 | 0.69 | 3.45 | 0.75 | 0.86 |
12 | A" | 303 | 290 | 110.24 | 2.25 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.31160 | 0.82875 | 0.79984 |
Point Group is Cs