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 | CS | 3A" |
hartrees | |
---|---|
Energy at 0K | -128.172702 |
Energy at 298.15K | -128.173794 |
HF Energy | -128.113124 |
Nuclear repulsion energy | 27.278145 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3813 | 3324 | 15.28 | |||
2 | A' | 1417 | 1235 | 6.11 | |||
3 | A' | 1305 | 1138 | 102.81 |
A | B | C |
---|---|---|
18.07750 | 1.09614 | 1.03347 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.063 | 0.800 | 0.000 |
O2 | 0.063 | -0.600 | 0.000 |
H3 | -0.940 | -0.800 | 0.000 |
N1 | O2 | H3 | |
---|---|---|---|
N1 | 1.3994 | 1.8879 | O2 | 1.3994 | 1.0227 | H3 | 1.8879 | 1.0227 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | H3 | 101.283 |