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 | -128.172401 |
Energy at 298.15K | -128.173488 |
HF Energy | -128.108946 |
Nuclear repulsion energy | 27.242122 |
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' | 3814 | 3814 | ||||
2 | A' | 1410 | 1410 | ||||
3 | A' | 1266 | 1266 |
A | B | C |
---|---|---|
18.03832 | 1.09288 | 1.03045 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.063 | 0.801 | 0.000 |
O2 | 0.063 | -0.601 | 0.000 |
H3 | -0.941 | -0.798 | 0.000 |
N1 | O2 | H3 | |
---|---|---|---|
N1 | 1.4017 | 1.8875 | O2 | 1.4017 | 1.0229 | H3 | 1.8875 | 1.0229 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | H3 | 101.085 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | 0.028 | |||
2 | O | -0.221 | |||
3 | H | 0.194 |
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> | 15.128 |
---|---|
(<r2>)1/2 | 3.889 |