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 | D*H | 2Πg |
hartrees | |
---|---|
Energy at 0K | -163.726968 |
Energy at 298.15K | -163.728135 |
HF Energy | -163.269831 |
Nuclear repulsion energy | 54.614675 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σg | 1497 | 1435 | 0.00 | |||
2 | Σu | 2935 | 2814 | 0.00 | |||
3 | Πu | 564 | 541 | 0.41 | |||
3 | Πu | 500 | 479 | 5.51 |
B |
---|
0.42726 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.000 |
N2 | 0.000 | 0.000 | 1.187 |
N3 | 0.000 | 0.000 | -1.187 |
N1 | N2 | N3 | |
---|---|---|---|
N1 | 1.1869 | 1.1869 | N2 | 1.1869 | 2.3739 | N3 | 1.1869 | 2.3739 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | N1 | N3 | 180.000 |