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 | -163.693157 |
Energy at 298.15K | -163.694367 |
HF Energy | -163.244109 |
Nuclear repulsion energy | 54.949322 |
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 | 1479 | 1400 | 0.00 | |||
2 | Σu | 2533 | 2397 | 89094.84 | |||
3 | Πu | 614 | 581 | 5.55 | |||
3 | Πu | 533 | 505 | 10.70 |
B |
---|
0.43251 |
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 | 1.180 |
N3 | 0.000 | 0.000 | -1.180 |
N1 | N2 | N3 | |
---|---|---|---|
N1 | 1.1797 | 1.1797 | N2 | 1.1797 | 2.3594 | N3 | 1.1797 | 2.3594 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | N1 | N3 | 180.000 |