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 | -115.089735 |
Energy at 298.15K | |
HF Energy | -115.089735 |
Nuclear repulsion energy | 40.872889 |
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' | 4201 | 3817 | 57.52 | 59.23 | 0.23 | 0.37 |
2 | A' | 3247 | 2950 | 40.33 | 63.74 | 0.49 | 0.66 |
3 | A' | 3142 | 2855 | 68.17 | 148.38 | 0.03 | 0.07 |
4 | A' | 1630 | 1481 | 5.00 | 5.08 | 0.74 | 0.85 |
5 | A' | 1609 | 1462 | 5.62 | 0.63 | 0.36 | 0.53 |
6 | A' | 1479 | 1344 | 38.00 | 0.83 | 0.74 | 0.85 |
7 | A' | 1172 | 1065 | 88.77 | 8.84 | 0.28 | 0.44 |
8 | A' | 1153 | 1048 | 58.14 | 0.41 | 0.47 | 0.64 |
9 | A" | 3185 | 2894 | 73.15 | 59.76 | 0.75 | 0.86 |
10 | A" | 1622 | 1474 | 3.06 | 5.07 | 0.75 | 0.86 |
11 | A" | 1281 | 1164 | 2.41 | 1.22 | 0.75 | 0.86 |
12 | A" | 308 | 280 | 123.74 | 0.75 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.40176 | 0.84974 | 0.82138 |
Point Group is Cs
Electronic state