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 | -115.773090 |
Energy at 298.15K | |
HF Energy | -115.773090 |
Nuclear repulsion energy | 40.295708 |
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' | 3857 | 3729 | 31.71 | 70.59 | 0.22 | 0.37 |
2 | A' | 3108 | 3006 | 24.87 | 64.67 | 0.49 | 0.66 |
3 | A' | 2991 | 2893 | 62.54 | 149.22 | 0.03 | 0.06 |
4 | A' | 1511 | 1461 | 5.37 | 6.01 | 0.74 | 0.85 |
5 | A' | 1481 | 1432 | 3.01 | 0.86 | 0.25 | 0.40 |
6 | A' | 1366 | 1321 | 24.44 | 1.27 | 0.59 | 0.74 |
7 | A' | 1077 | 1042 | 1.27 | 5.21 | 0.26 | 0.41 |
8 | A' | 1044 | 1009 | 121.81 | 2.73 | 0.24 | 0.38 |
9 | A" | 3038 | 2937 | 54.18 | 68.55 | 0.75 | 0.86 |
10 | A" | 1500 | 1451 | 3.13 | 5.68 | 0.75 | 0.86 |
11 | A" | 1174 | 1135 | 0.44 | 1.38 | 0.75 | 0.86 |
12 | A" | 289 | 279 | 110.20 | 0.74 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.29494 | 0.82554 | 0.79720 |
Point Group is Cs