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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -130.243635 |
Energy at 298.15K | |
HF Energy | -129.838153 |
Nuclear repulsion energy | 30.798082 |
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' | 3146 | 2900 | 75.00 | |||
2 | A' | 1765 | 1627 | 56.37 | |||
3 | A' | 1625 | 1498 | 19.36 |
A | B | C |
---|---|---|
19.36712 | 1.45857 | 1.35641 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -0.927 | 0.907 | 0.000 |
N2 | 0.062 | 0.574 | 0.000 |
O3 | 0.062 | -0.616 | 0.000 |
H1 | N2 | O3 | |
---|---|---|---|
H1 | 1.0431 | 1.8154 | N2 | 1.0431 | 1.1894 | O3 | 1.8154 | 1.1894 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | N2 | O3 | 108.644 |