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 | -129.268456 |
Energy at 298.15K | -129.269525 |
HF Energy | -129.080509 |
Nuclear repulsion energy | 26.874117 |
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' | 3449 | 3354 | 13.29 | |||
2 | A' | 1235 | 1201 | 35.82 | |||
3 | A' | 1030 | 1001 | 133.93 |
A | B | C |
---|---|---|
19.97711 | 1.04264 | 0.99093 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.060 | 0.821 | 0.000 |
O2 | 0.060 | -0.608 | 0.000 |
H3 | -0.898 | -0.886 | 0.000 |
N1 | O2 | H3 | |
---|---|---|---|
N1 | 1.4290 | 1.9575 | O2 | 1.4290 | 0.9975 | H3 | 1.9575 | 0.9975 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | H3 | 106.187 |