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 | -115.626816 |
Energy at 298.15K | |
HF Energy | -115.626816 |
Nuclear repulsion energy | 40.066203 |
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' | 3748 | 3717 | 24.05 | 74.25 | 0.22 | 0.36 |
2 | A' | 3045 | 3020 | 23.07 | 66.44 | 0.50 | 0.66 |
3 | A' | 2919 | 2895 | 66.49 | 157.43 | 0.03 | 0.06 |
4 | A' | 1458 | 1446 | 5.33 | 6.51 | 0.74 | 0.85 |
5 | A' | 1425 | 1414 | 2.61 | 1.17 | 0.24 | 0.38 |
6 | A' | 1330 | 1319 | 21.37 | 1.45 | 0.49 | 0.66 |
7 | A' | 1052 | 1043 | 1.86 | 6.08 | 0.24 | 0.38 |
8 | A' | 1013 | 1005 | 113.53 | 0.91 | 0.21 | 0.35 |
9 | A" | 2967 | 2943 | 54.39 | 76.23 | 0.75 | 0.86 |
10 | A" | 1445 | 1433 | 2.97 | 6.06 | 0.75 | 0.86 |
11 | A" | 1132 | 1123 | 0.10 | 1.37 | 0.75 | 0.86 |
12 | A" | 289 | 287 | 104.18 | 0.76 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.21981 | 0.81857 | 0.78994 |
Point Group is Cs