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 | -130.321175 |
Energy at 298.15K | -130.317394 |
HF Energy | -129.786068 |
Nuclear repulsion energy | 31.330584 |
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' | 3333 | 3333 | 85.49 | |||
2 | A' | 1979 | 1979 | 68.04 | |||
3 | A' | 1754 | 1754 | 38.37 |
A | B | C |
---|---|---|
18.64144 | 1.38297 | 1.28746 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -0.913 | 0.902 | 0.000 |
N2 | 0.061 | 0.563 | 0.000 |
O3 | 0.061 | -0.605 | 0.000 |
H1 | N2 | O3 | |
---|---|---|---|
H1 | 1.0310 | 1.7943 | N2 | 1.0310 | 1.1677 | O3 | 1.7943 | 1.1677 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | N2 | O3 | 109.236 |
Electronic state