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 | -115.712206 |
Energy at 298.15K | |
HF Energy | -115.712206 |
Nuclear repulsion energy | 40.543069 |
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' | 3919 | 3919 | 36.66 | 67.55 | 0.22 | 0.36 |
2 | A' | 3138 | 3138 | 24.60 | 62.68 | 0.51 | 0.68 |
3 | A' | 3017 | 3017 | 62.69 | 151.09 | 0.03 | 0.06 |
4 | A' | 1513 | 1513 | 5.55 | 6.04 | 0.74 | 0.85 |
5 | A' | 1481 | 1481 | 2.90 | 0.93 | 0.29 | 0.44 |
6 | A' | 1369 | 1369 | 25.24 | 1.16 | 0.58 | 0.74 |
7 | A' | 1103 | 1103 | 34.47 | 7.31 | 0.25 | 0.40 |
8 | A' | 1064 | 1064 | 91.53 | 0.02 | 0.61 | 0.76 |
9 | A" | 3070 | 3070 | 53.58 | 66.07 | 0.75 | 0.86 |
10 | A" | 1501 | 1501 | 3.42 | 5.73 | 0.75 | 0.86 |
11 | A" | 1179 | 1179 | 0.48 | 1.28 | 0.75 | 0.86 |
12 | A" | 293 | 293 | 111.09 | 0.76 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.32215 | 0.83807 | 0.80918 |
Point Group is Cs