Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D*H | 1Σg |
2 | 1 | yes | D*H | 3Π |
hartrees | |
---|---|
Energy at 0K | -109.121099 |
Energy at 298.15K | -109.121094 |
HF Energy | -108.862913 |
Nuclear repulsion energy | 22.056608 |
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 | 1831 | 1768 | 0.00 | 7.90 | 0.26 | 0.41 |
B |
---|
1.74215 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.588 |
N2 | 0.000 | 0.000 | -0.588 |
N1 | N2 | |
---|---|---|
N1 | 1.1756 | N2 | 1.1756 |
Electronic state
hartrees | |
---|---|
Energy at 0K | -108.868194 |
Energy at 298.15K | |
HF Energy | -108.643274 |
Nuclear repulsion energy | 20.233698 |
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 | 1493 | 1441 | 0.00 | 3971.74 | 0.12 | 0.21 |
B |
---|
1.46609 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.641 |
N2 | 0.000 | 0.000 | -0.641 |
N1 | N2 | |
---|---|---|
N1 | 1.2815 | N2 | 1.2815 |
Electronic state