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 | -115.637750 |
Energy at 298.15K | |
HF Energy | -115.637750 |
Nuclear repulsion energy | 40.446104 |
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' | 3890 | 3890 | 35.72 | 74.54 | 0.18 | 0.31 |
2 | A' | 3129 | 3129 | 22.92 | 63.47 | 0.50 | 0.67 |
3 | A' | 3008 | 3008 | 62.52 | 177.24 | 0.02 | 0.05 |
4 | A' | 1504 | 1504 | 5.90 | 5.10 | 0.74 | 0.85 |
5 | A' | 1473 | 1473 | 2.65 | 1.17 | 0.21 | 0.34 |
6 | A' | 1371 | 1371 | 25.48 | 1.25 | 0.32 | 0.48 |
7 | A' | 1102 | 1102 | 31.77 | 6.63 | 0.25 | 0.40 |
8 | A' | 1062 | 1062 | 91.99 | 0.02 | 0.61 | 0.76 |
9 | A" | 3061 | 3061 | 51.22 | 65.91 | 0.75 | 0.86 |
10 | A" | 1492 | 1492 | 3.53 | 5.04 | 0.75 | 0.86 |
11 | A" | 1173 | 1173 | 0.36 | 0.84 | 0.75 | 0.86 |
12 | A" | 293 | 293 | 106.94 | 0.72 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.29381 | 0.83464 | 0.80572 |
Point Group is Cs