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 | -130.143831 |
Energy at 298.15K | |
HF Energy | -129.787251 |
Nuclear repulsion energy | 29.765502 |
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' | 3102 | 3102 | ||||
2 | A' | 1576 | 1576 | ||||
3 | A' | 1476 | 1476 |
A | B | C |
---|---|---|
18.69993 | 1.35559 | 1.26396 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -0.940 | 0.911 | 0.000 |
N2 | 0.063 | 0.599 | 0.000 |
O3 | 0.063 | -0.638 | 0.000 |
H1 | N2 | O3 | |
---|---|---|---|
H1 | 1.0502 | 1.8458 | N2 | 1.0502 | 1.2376 | O3 | 1.8458 | 1.2376 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | N2 | O3 | 107.293 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.270 | |||
2 | N | -0.136 | |||
3 | O | -0.134 |
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> | 14.557 |
---|---|
(<r2>)1/2 | 3.815 |