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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -131.499246 |
Energy at 298.15K | -131.495347 |
HF Energy | -130.931745 |
Nuclear repulsion energy | 39.944345 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3600 | 3600 | 4.49 | |||
2 | A1 | 1684 | 1684 | 32.53 | |||
3 | A1 | 907 | 907 | 0.00 | |||
4 | E | 3690 | 3690 | 4.36 | |||
4 | E | 3690 | 3690 | 4.36 | |||
5 | E | 1860 | 1860 | 21.31 | |||
5 | E | 1860 | 1860 | 21.31 | |||
6 | E | 1226 | 1226 | 26.81 | |||
6 | E | 1226 | 1226 | 26.81 |
A | B | C |
---|---|---|
6.17382 | 0.91015 | 0.91015 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -0.544 |
O2 | 0.000 | 0.000 | 0.823 |
H3 | 0.000 | 0.934 | -0.925 |
H4 | 0.809 | -0.467 | -0.925 |
H5 | -0.809 | -0.467 | -0.925 |
N1 | O2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
N1 | 1.3666 | 1.0088 | 1.0088 | 1.0088 | O2 | 1.3666 | 1.9816 | 1.9816 | 1.9816 | H3 | 1.0088 | 1.9816 | 1.6179 | 1.6179 | H4 | 1.0088 | 1.9816 | 1.6179 | 1.6179 | H5 | 1.0088 | 1.9816 | 1.6179 | 1.6179 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | N1 | H3 | 112.188 | O2 | N1 | H4 | 112.188 | |
O2 | N1 | H5 | 112.188 | H3 | N1 | H4 | 106.624 | |
H3 | N1 | H5 | 106.624 | H4 | N1 | H5 | 106.624 |