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 | -130.184178 |
Energy at 298.15K | |
HF Energy | -129.815455 |
Nuclear repulsion energy | 30.086209 |
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' | 3044 | 3044 | ||||
2 | A' | 1616 | 1616 | ||||
3 | A' | 1520 | 1520 |
A | B | C |
---|---|---|
18.91556 | 1.38717 | 1.29239 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -0.936 | 0.916 | 0.000 |
N2 | 0.062 | 0.590 | 0.000 |
O3 | 0.062 | -0.631 | 0.000 |
H1 | N2 | O3 | |
---|---|---|---|
H1 | 1.0501 | 1.8411 | N2 | 1.0501 | 1.2216 | O3 | 1.8411 | 1.2216 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | N2 | O3 | 108.042 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.303 | |||
2 | N | -0.079 | |||
3 | O | -0.224 |
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> | 14.273 |
---|---|
(<r2>)1/2 | 3.778 |