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 | -79.891505 |
Energy at 298.15K | -79.891367 |
HF Energy | -79.665616 |
Nuclear repulsion energy | 19.894595 |
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 | 3902 | 3708 | 213.56 | |||
2 | Σ | 2041 | 1940 | 254.89 | |||
3 | Π | 476 | 453 | 148.29 | |||
3 | Π | 476 | 453 | 148.29 |
B |
---|
1.43940 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.399 |
B2 | 0.000 | 0.000 | -0.838 |
H3 | 0.000 | 0.000 | 1.394 |
N1 | B2 | H3 | |
---|---|---|---|
N1 | 1.2372 | 0.9952 | B2 | 1.2372 | 2.2324 | H3 | 0.9952 | 2.2324 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B2 | N1 | H3 | 180.000 |