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 | -56.368837 |
Energy at 298.15K | -56.366592 |
HF Energy | -56.183633 |
Nuclear repulsion energy | 11.876137 |
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 | 2481 | 2348 | 0.00 | |||
2 | A1 | 897 | 849 | 101.01 | |||
3 | E | 2657 | 2515 | 0.17 | |||
3 | E | 2657 | 2515 | 0.17 | |||
4 | E | 1272 | 1204 | 11.61 | |||
4 | E | 1272 | 1204 | 11.61 |
A | B | C |
---|---|---|
5.06961 | 5.06961 | 3.15512 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.118 |
H2 | 0.000 | 0.940 | -0.275 |
H3 | 0.814 | -0.470 | -0.275 |
H4 | -0.814 | -0.470 | -0.275 |
X5 | 0.000 | 0.000 | 1.118 |
N1 | H2 | H3 | H4 | X5 | |
---|---|---|---|---|---|
N1 | 1.0194 | 1.0194 | 1.0194 | 1.0000 | H2 | 1.0194 | 1.6287 | 1.6287 | 1.6811 | H3 | 1.0194 | 1.6287 | 1.6287 | 1.6811 | H4 | 1.0194 | 1.6287 | 1.6287 | 1.6811 | X5 | 1.0000 | 1.6811 | 1.6811 | 1.6811 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | N1 | H3 | 106.047 | H2 | N1 | H4 | 106.047 | |
H2 | N1 | X5 | 112.710 | H3 | N1 | H4 | 106.047 | |
H3 | N1 | X5 | 112.710 | H4 | N1 | X5 | 112.710 |