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 | -130.137355 |
Energy at 298.15K | -130.138448 |
HF Energy | -129.820314 |
Nuclear repulsion energy | 28.832982 |
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' | 3737 | 3737 | ||||
2 | A' | 1286 | 1286 | ||||
3 | A' | 1193 | 1193 |
A | B | C |
---|---|---|
21.99634 | 1.21574 | 1.15206 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.057 | 0.761 | 0.000 |
O2 | 0.057 | -0.557 | 0.000 |
H3 | -0.859 | -0.870 | 0.000 |
N1 | O2 | H3 | |
---|---|---|---|
N1 | 1.3182 | 1.8707 | O2 | 1.3182 | 0.9684 | H3 | 1.8707 | 0.9684 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | H3 | 108.829 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | 0.085 | |||
2 | O | -0.530 | |||
3 | H | 0.445 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 14.929 |
---|---|
(<r2>)1/2 | 3.864 |