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 | -115.039679 |
Energy at 298.15K | |
HF Energy | -115.039679 |
Nuclear repulsion energy | 39.663018 |
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' | 3608 | 3420 | 1.74 | 90.40 | 0.30 | 0.47 |
2 | A' | 3160 | 2995 | 25.37 | 70.74 | 0.52 | 0.68 |
3 | A' | 3019 | 2862 | 45.80 | 112.73 | 0.08 | 0.14 |
4 | A' | 1590 | 1507 | 4.78 | 26.14 | 0.74 | 0.85 |
5 | A' | 1535 | 1454 | 1.35 | 9.64 | 0.65 | 0.79 |
6 | A' | 1410 | 1336 | 24.60 | 6.42 | 0.75 | 0.86 |
7 | A' | 1100 | 1043 | 16.54 | 6.38 | 0.54 | 0.71 |
8 | A' | 1018 | 965 | 84.78 | 3.06 | 0.34 | 0.51 |
9 | A" | 3062 | 2902 | 81.68 | 67.25 | 0.75 | 0.86 |
10 | A" | 1574 | 1492 | 4.73 | 28.11 | 0.75 | 0.86 |
11 | A" | 1170 | 1109 | 0.06 | 10.60 | 0.75 | 0.86 |
12 | A" | 374 | 355 | 156.19 | 6.67 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.22948 | 0.79667 | 0.76819 |
Point Group is Cs