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 | -115.730283 |
Energy at 298.15K | |
HF Energy | -115.730283 |
Nuclear repulsion energy | 40.424702 |
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' | 3916 | 3740 | 27.77 | 70.10 | 0.27 | 0.42 |
2 | A' | 3144 | 3002 | 28.67 | 71.43 | 0.53 | 0.69 |
3 | A' | 3010 | 2874 | 60.60 | 152.15 | 0.05 | 0.09 |
4 | A' | 1515 | 1446 | 4.85 | 14.49 | 0.72 | 0.83 |
5 | A' | 1498 | 1431 | 5.90 | 7.03 | 0.69 | 0.82 |
6 | A' | 1375 | 1313 | 23.14 | 2.93 | 0.74 | 0.85 |
7 | A' | 1104 | 1054 | 11.86 | 8.08 | 0.45 | 0.62 |
8 | A' | 1072 | 1024 | 116.85 | 0.51 | 0.59 | 0.74 |
9 | A" | 3064 | 2926 | 66.62 | 71.46 | 0.75 | 0.86 |
10 | A" | 1501 | 1433 | 2.60 | 17.00 | 0.75 | 0.86 |
11 | A" | 1186 | 1132 | 0.28 | 6.05 | 0.75 | 0.86 |
12 | A" | 322 | 308 | 138.62 | 2.07 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.29563 | 0.83315 | 0.80430 |
Point Group is Cs