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 | -115.429253 |
Energy at 298.15K | |
HF Energy | -115.061343 |
Nuclear repulsion energy | 40.013629 |
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' | 3840 | 3840 | 35.66 | 73.02 | 0.16 | 0.27 |
2 | A' | 3189 | 3189 | 22.37 | 55.44 | 0.57 | 0.73 |
3 | A' | 3054 | 3054 | 57.67 | 170.94 | 0.02 | 0.04 |
4 | A' | 1506 | 1506 | 4.69 | 5.00 | 0.74 | 0.85 |
5 | A' | 1463 | 1463 | 4.42 | 0.88 | 0.28 | 0.44 |
6 | A' | 1366 | 1366 | 21.70 | 1.19 | 0.38 | 0.56 |
7 | A' | 1077 | 1077 | 0.36 | 6.13 | 0.19 | 0.31 |
8 | A' | 1046 | 1046 | 114.39 | 3.48 | 0.20 | 0.33 |
9 | A" | 3131 | 3131 | 44.95 | 58.35 | 0.75 | 0.86 |
10 | A" | 1493 | 1493 | 2.46 | 4.86 | 0.75 | 0.86 |
11 | A" | 1171 | 1171 | 0.45 | 0.90 | 0.75 | 0.86 |
12 | A" | 298 | 298 | 103.13 | 0.62 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.21626 | 0.81469 | 0.78629 |
Point Group is Cs