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 | -115.715094 |
Energy at 298.15K | |
HF Energy | -115.715094 |
Nuclear repulsion energy | 40.138481 |
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' | 3760 | 3760 | 20.26 | 77.10 | 0.22 | 0.37 |
2 | A' | 3053 | 3053 | 32.37 | 72.79 | 0.48 | 0.65 |
3 | A' | 2926 | 2926 | 73.35 | 172.54 | 0.04 | 0.07 |
4 | A' | 1480 | 1480 | 3.92 | 8.16 | 0.72 | 0.84 |
5 | A' | 1451 | 1451 | 3.81 | 2.95 | 0.28 | 0.44 |
6 | A' | 1352 | 1352 | 23.12 | 1.36 | 0.66 | 0.80 |
7 | A' | 1062 | 1062 | 3.95 | 4.53 | 0.31 | 0.47 |
8 | A' | 1008 | 1008 | 113.89 | 2.04 | 0.46 | 0.63 |
9 | A" | 2971 | 2971 | 71.88 | 76.61 | 0.75 | 0.86 |
10 | A" | 1464 | 1464 | 1.53 | 8.51 | 0.75 | 0.86 |
11 | A" | 1148 | 1148 | 0.41 | 2.82 | 0.75 | 0.86 |
12 | A" | 295 | 295 | 103.87 | 1.74 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.25219 | 0.81967 | 0.79114 |
Point Group is Cs