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 | -115.559562 |
Energy at 298.15K | |
HF Energy | -115.095064 |
Nuclear repulsion energy | 40.428799 |
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' | 3884 | 3884 | 37.51 | 63.31 | 0.22 | 0.36 |
2 | A' | 3189 | 3189 | 21.16 | 58.78 | 0.57 | 0.73 |
3 | A' | 3059 | 3059 | 51.03 | 148.21 | 0.03 | 0.06 |
4 | A' | 1537 | 1537 | 4.10 | 9.23 | 0.74 | 0.85 |
5 | A' | 1500 | 1500 | 3.98 | 2.05 | 0.49 | 0.66 |
6 | A' | 1385 | 1385 | 21.55 | 1.97 | 0.75 | 0.86 |
7 | A' | 1103 | 1103 | 2.26 | 6.68 | 0.34 | 0.51 |
8 | A' | 1068 | 1068 | 115.02 | 1.28 | 0.30 | 0.46 |
9 | A" | 3127 | 3127 | 46.50 | 57.93 | 0.75 | 0.86 |
10 | A" | 1523 | 1523 | 2.31 | 10.32 | 0.75 | 0.86 |
11 | A" | 1192 | 1192 | 0.50 | 3.54 | 0.75 | 0.86 |
12 | A" | 304 | 304 | 112.10 | 1.65 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.31813 | 0.83133 | 0.80211 |
Point Group is Cs