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 | -115.734095 |
Energy at 298.15K | |
HF Energy | -115.734095 |
Nuclear repulsion energy | 39.842792 |
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' | 3679 | 3667 | 20.44 | 85.92 | 0.19 | 0.32 |
2 | A' | 3033 | 3023 | 24.41 | 71.20 | 0.46 | 0.63 |
3 | A' | 2917 | 2908 | 66.73 | 182.63 | 0.03 | 0.06 |
4 | A' | 1470 | 1465 | 4.77 | 5.56 | 0.74 | 0.85 |
5 | A' | 1434 | 1430 | 3.69 | 1.33 | 0.14 | 0.25 |
6 | A' | 1331 | 1326 | 20.79 | 1.76 | 0.32 | 0.49 |
7 | A' | 1043 | 1040 | 9.40 | 3.94 | 0.19 | 0.32 |
8 | A' | 975 | 972 | 104.01 | 3.78 | 0.27 | 0.43 |
9 | A" | 2958 | 2948 | 55.66 | 79.02 | 0.75 | 0.86 |
10 | A" | 1459 | 1454 | 2.30 | 5.46 | 0.75 | 0.86 |
11 | A" | 1132 | 1128 | 0.18 | 0.95 | 0.75 | 0.86 |
12 | A" | 284 | 283 | 98.27 | 0.88 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.22066 | 0.80517 | 0.77727 |
Point Group is Cs