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 | -115.698100 |
Energy at 298.15K | |
HF Energy | -115.698100 |
Nuclear repulsion energy | 39.676386 |
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' | 3673 | 3666 | 19.41 | 86.08 | 0.19 | 0.32 |
2 | A' | 3046 | 3040 | 24.47 | 69.61 | 0.50 | 0.66 |
3 | A' | 2919 | 2913 | 68.04 | 179.66 | 0.03 | 0.05 |
4 | A' | 1437 | 1435 | 4.65 | 6.07 | 0.74 | 0.85 |
5 | A' | 1406 | 1403 | 4.32 | 1.57 | 0.21 | 0.35 |
6 | A' | 1323 | 1320 | 21.49 | 1.53 | 0.39 | 0.56 |
7 | A' | 1035 | 1033 | 7.39 | 4.05 | 0.22 | 0.36 |
8 | A' | 979 | 977 | 101.27 | 3.88 | 0.26 | 0.42 |
9 | A" | 2970 | 2965 | 56.68 | 80.81 | 0.75 | 0.86 |
10 | A" | 1424 | 1422 | 2.37 | 5.74 | 0.75 | 0.86 |
11 | A" | 1117 | 1115 | 0.08 | 0.97 | 0.75 | 0.86 |
12 | A" | 299 | 299 | 99.55 | 1.14 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.15565 | 0.80042 | 0.77266 |
Point Group is Cs