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 | -130.496083 |
Energy at 298.15K | -130.497163 |
HF Energy | -130.496083 |
Nuclear repulsion energy | 28.606094 |
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' | 3623 | 3497 | 55.31 | |||
2 | A' | 1226 | 1184 | 0.22 | |||
3 | A' | 1105 | 1066 | 172.52 |
A | B | C |
---|---|---|
21.64248 | 1.19648 | 1.13379 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.058 | 0.767 | 0.000 |
O2 | 0.058 | -0.562 | 0.000 |
H3 | -0.866 | -0.874 | 0.000 |
N1 | O2 | H3 | |
---|---|---|---|
N1 | 1.3291 | 1.8829 | O2 | 1.3291 | 0.9749 | H3 | 1.8829 | 0.9749 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | H3 | 108.644 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.070 | |||
2 | O | -0.154 | |||
3 | H | 0.224 |
x | y | z | Total | |
---|---|---|---|---|
-1.625 | -1.404 | 0.000 | 2.147 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 2.009 | 0.221 | 0.000 |
y | 0.221 | 2.887 | 0.000 |
z | 0.000 | 0.000 | 1.814 |
<r2> | 15.221 |
---|---|
(<r2>)1/2 | 3.901 |