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 | -79.874646 |
Energy at 298.15K | -79.874514 |
Nuclear repulsion energy | 19.786358 |
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 | 3898 | 3713 | 245.35 | |||
2 | Σ | 2050 | 1953 | 283.99 | |||
3 | Π | 478 | 455 | 103.04 | |||
3 | Π | 478 | 455 | 103.04 |
B |
---|
1.42387 |
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 | -0.842 |
H3 | 0.000 | 0.000 | 1.401 |
N1 | B2 | H3 | |
---|---|---|---|
N1 | 1.2429 | 0.9999 | B2 | 1.2429 | 2.2428 | H3 | 0.9999 | 2.2428 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B2 | N1 | H3 | 180.000 |