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 | -79.356130 |
Energy at 298.15K | -79.356182 |
Nuclear repulsion energy | 19.746780 |
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 | 3833 | 3571 | 162.10 | |||
2 | Σ | 1996 | 1859 | 96.17 | |||
3 | Π | 615 | 573 | 157.54 | |||
3 | Π | 615 | 573 | 157.54 |
B |
---|
1.41686 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.403 |
B2 | 0.000 | 0.000 | -0.844 |
H3 | 0.000 | 0.000 | 1.401 |
N1 | B2 | H3 | |
---|---|---|---|
N1 | 1.2468 | 0.9977 | B2 | 1.2468 | 2.2445 | H3 | 0.9977 | 2.2445 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B2 | N1 | H3 | 180.000 |