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 | -129.933035 |
Energy at 298.15K | -129.934101 |
HF Energy | -129.744012 |
Nuclear repulsion energy | 27.586170 |
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' | 3639 | 3639 | 46.03 | |||
2 | A' | 1239 | 1239 | 39.81 | |||
3 | A' | 1018 | 1018 | 175.56 |
A | B | C |
---|---|---|
22.26355 | 1.09629 | 1.04484 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.057 | 0.802 | 0.000 |
O2 | 0.057 | -0.584 | 0.000 |
H3 | -0.856 | -0.941 | 0.000 |
N1 | O2 | H3 | |
---|---|---|---|
N1 | 1.3858 | 1.9677 | O2 | 1.3858 | 0.9801 | H3 | 1.9677 | 0.9801 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | H3 | 111.392 |