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 | -115.677054 |
Energy at 298.15K | |
HF Energy | -115.677054 |
Nuclear repulsion energy | 39.935857 |
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' | 3743 | 3743 | 20.76 | 82.70 | 0.18 | 0.31 |
2 | A' | 3068 | 3068 | 32.04 | 69.28 | 0.51 | 0.67 |
3 | A' | 2933 | 2933 | 77.77 | 188.81 | 0.02 | 0.05 |
4 | A' | 1453 | 1453 | 4.36 | 5.73 | 0.74 | 0.85 |
5 | A' | 1418 | 1418 | 5.45 | 1.68 | 0.25 | 0.40 |
6 | A' | 1339 | 1339 | 21.50 | 1.42 | 0.25 | 0.40 |
7 | A' | 1052 | 1052 | 2.06 | 4.56 | 0.21 | 0.34 |
8 | A' | 1006 | 1006 | 113.92 | 2.53 | 0.27 | 0.43 |
9 | A" | 2990 | 2990 | 68.08 | 78.95 | 0.75 | 0.86 |
10 | A" | 1438 | 1438 | 2.00 | 5.73 | 0.75 | 0.86 |
11 | A" | 1132 | 1132 | 0.19 | 0.93 | 0.75 | 0.86 |
12 | A" | 296 | 296 | 98.27 | 0.82 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.19048 | 0.81249 | 0.78419 |
Point Group is Cs