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 | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -93.160910 |
Energy at 298.15K | -93.160725 |
HF Energy | -92.875699 |
Nuclear repulsion energy | 23.993342 |
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 | 3849 | 3658 | 226.27 | |||
2 | Σ | 2027 | 1926 | 21.69 | |||
3 | Π | 488 | 464 | 169.40 | |||
3 | Π | 488 | 464 | 169.40 |
B |
---|
1.48955 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.746 |
N2 | 0.000 | 0.000 | 0.435 |
H3 | 0.000 | 0.000 | 1.431 |
C1 | N2 | H3 | |
---|---|---|---|
C1 | 1.1802 | 2.1767 | N2 | 1.1802 | 0.9965 | H3 | 2.1767 | 0.9965 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H3 | 180.000 |