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 | -130.092363 |
Energy at 298.15K | -130.093455 |
HF Energy | -129.796417 |
Nuclear repulsion energy | 28.513228 |
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' | 3709 | 3481 | 68.69 | |||
2 | A' | 1290 | 1211 | 10.62 | |||
3 | A' | 1188 | 1115 | 194.36 |
A | B | C |
---|---|---|
21.21203 | 1.18971 | 1.12653 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.058 | 0.769 | 0.000 |
O2 | 0.058 | -0.566 | 0.000 |
H3 | -0.874 | -0.858 | 0.000 |
N1 | O2 | H3 | |
---|---|---|---|
N1 | 1.3347 | 1.8751 | O2 | 1.3347 | 0.9767 | H3 | 1.8751 | 0.9767 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | H3 | 107.431 |