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 | 2 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -1072.851047 |
Energy at 298.15K | |
HF Energy | -1072.851047 |
Nuclear repulsion energy | 259.842744 |
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 | 3208 | 3208 | 3.89 | 92.38 | 0.14 | 0.25 |
2 | A | 3064 | 3064 | 42.18 | 124.47 | 0.28 | 0.44 |
3 | A | 1767 | 1767 | 122.84 | 18.65 | 0.29 | 0.45 |
4 | A | 1430 | 1430 | 10.84 | 5.90 | 0.69 | 0.82 |
5 | A | 1287 | 1287 | 8.67 | 5.97 | 0.69 | 0.81 |
6 | A | 1246 | 1246 | 7.87 | 10.57 | 0.67 | 0.80 |
7 | A | 1052 | 1052 | 14.40 | 0.79 | 0.66 | 0.80 |
8 | A | 960 | 960 | 4.33 | 6.41 | 0.52 | 0.68 |
9 | A | 811 | 811 | 73.45 | 9.77 | 0.68 | 0.81 |
10 | A | 627 | 627 | 34.96 | 16.01 | 0.10 | 0.19 |
11 | A | 602 | 602 | 39.85 | 10.73 | 0.54 | 0.71 |
12 | A | 345 | 345 | 2.14 | 5.55 | 0.26 | 0.41 |
13 | A | 265 | 265 | 4.78 | 7.20 | 0.65 | 0.79 |
14 | A | 215 | 215 | 2.83 | 2.58 | 0.72 | 0.84 |
15 | A | 89 | 89 | 16.58 | 2.15 | 0.71 | 0.83 |