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 | -130.170942 |
Energy at 298.15K | -130.172029 |
HF Energy | -129.837063 |
Nuclear repulsion energy | 28.626272 |
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' | 3796 | 3622 | 65.12 | |||
2 | A' | 1244 | 1187 | 2.85 | |||
3 | A' | 1150 | 1097 | 168.09 |
A | B | C |
---|---|---|
21.45654 | 1.19697 | 1.13373 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.058 | 0.767 | 0.000 |
O2 | 0.058 | -0.565 | 0.000 |
H3 | -0.868 | -0.842 | 0.000 |
N1 | O2 | H3 | |
---|---|---|---|
N1 | 1.3320 | 1.8558 | O2 | 1.3320 | 0.9660 | H3 | 1.8558 | 0.9660 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | H3 | 106.637 |