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 | 1Σ |
hartrees | |
---|---|
Energy at 0K | -105.403756 |
Energy at 298.15K | |
HF Energy | -105.146449 |
Nuclear repulsion energy | 38.515181 |
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 | 1937 | 1866 | 1.19 | |||
2 | Σ | 513 | 494 | 0.55 | |||
3 | Π | 321 | 309 | 0.59 | |||
3 | Π | 321 | 309 | 0.59 |
B |
---|
0.12545 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.185 |
N2 | 0.000 | 0.000 | -2.404 |
Br3 | 0.000 | 0.000 | 0.684 |
C1 | N2 | Br3 | |
---|---|---|---|
C1 | 1.2192 | 1.8692 | N2 | 1.2192 | 3.0884 | Br3 | 1.8692 | 3.0884 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | C1 | Br3 | 180.000 |