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 | C*V | 2Σ |
hartrees | |
---|---|
Energy at 0K | -79.861132 |
Energy at 298.15K | -79.861076 |
HF Energy | -79.646012 |
Nuclear repulsion energy | 19.843223 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 3920 | 3697 | 216.23 | |||
2 | Σ | 2060 | 1942 | 249.25 | |||
3 | Π | 534 | 503 | 129.97 | |||
3 | Π | 534 | 503 | 129.97 |
B |
---|
1.43186 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.401 |
B2 | 0.000 | 0.000 | -0.841 |
H3 | 0.000 | 0.000 | 1.398 |
N1 | B2 | H3 | |
---|---|---|---|
N1 | 1.2412 | 0.9978 | B2 | 1.2412 | 2.2390 | H3 | 0.9978 | 2.2390 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B2 | N1 | H3 | 180.000 |