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 | -115.726524 |
Energy at 298.15K | |
HF Energy | -115.726524 |
Nuclear repulsion energy | 40.413989 |
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' | 3888 | 3722 | 33.48 | 67.71 | 0.22 | 0.36 |
2 | A' | 3118 | 2985 | 24.19 | 62.40 | 0.50 | 0.67 |
3 | A' | 2996 | 2868 | 63.34 | 151.12 | 0.03 | 0.06 |
4 | A' | 1505 | 1441 | 5.74 | 6.01 | 0.74 | 0.85 |
5 | A' | 1476 | 1413 | 2.59 | 0.99 | 0.26 | 0.41 |
6 | A' | 1367 | 1308 | 24.83 | 1.18 | 0.57 | 0.72 |
7 | A' | 1091 | 1044 | 15.39 | 6.94 | 0.25 | 0.40 |
8 | A' | 1057 | 1012 | 107.89 | 0.24 | 0.20 | 0.33 |
9 | A" | 3048 | 2917 | 53.47 | 66.49 | 0.75 | 0.86 |
10 | A" | 1494 | 1430 | 3.52 | 5.70 | 0.75 | 0.86 |
11 | A" | 1174 | 1123 | 0.33 | 1.28 | 0.75 | 0.86 |
12 | A" | 291 | 279 | 110.19 | 0.74 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.29590 | 0.83259 | 0.80386 |
Point Group is Cs