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 | -130.176902 |
Energy at 298.15K | -130.177996 |
HF Energy | -129.812344 |
Nuclear repulsion energy | 28.789866 |
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' | 3801 | 3601 | 78.00 | |||
2 | A' | 1291 | 1223 | 1.58 | |||
3 | A' | 1196 | 1133 | 189.34 |
A | B | C |
---|---|---|
21.58854 | 1.21276 | 1.14825 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.058 | 0.762 | 0.000 |
O2 | 0.058 | -0.561 | 0.000 |
H3 | -0.866 | -0.845 | 0.000 |
N1 | O2 | H3 | |
---|---|---|---|
N1 | 1.3224 | 1.8530 | O2 | 1.3224 | 0.9661 | H3 | 1.8530 | 0.9661 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | H3 | 107.108 |