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 | -115.698683 |
Energy at 298.15K | |
HF Energy | -115.698683 |
Nuclear repulsion energy | 39.697030 |
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 | 3673 | 19.77 | 88.28 | 0.19 | 0.31 |
2 | A' | 3039 | 3039 | 26.14 | 71.87 | 0.49 | 0.66 |
3 | A' | 2914 | 2914 | 69.79 | 189.91 | 0.03 | 0.05 |
4 | A' | 1437 | 1437 | 4.62 | 6.01 | 0.74 | 0.85 |
5 | A' | 1400 | 1400 | 4.60 | 1.73 | 0.25 | 0.41 |
6 | A' | 1322 | 1322 | 21.01 | 1.59 | 0.23 | 0.38 |
7 | A' | 1035 | 1035 | 6.59 | 4.20 | 0.20 | 0.33 |
8 | A' | 981 | 981 | 104.05 | 3.46 | 0.27 | 0.42 |
9 | A" | 2964 | 2964 | 58.79 | 82.05 | 0.75 | 0.86 |
10 | A" | 1423 | 1423 | 2.23 | 5.97 | 0.75 | 0.86 |
11 | A" | 1116 | 1116 | 0.12 | 0.97 | 0.75 | 0.86 |
12 | A" | 287 | 287 | 97.90 | 0.88 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.16048 | 0.80135 | 0.77352 |
Point Group is Cs