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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -527.267062 |
Energy at 298.15K | -527.268016 |
HF Energy | -526.739383 |
Nuclear repulsion energy | 87.837709 |
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' | 1739 | 1739 | ||||
2 | A' | 924 | 924 | ||||
3 | A' | 622 | 622 |
A | B | C |
---|---|---|
7.19021 | 0.21730 | 0.21093 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.615 | 0.000 |
S2 | -0.527 | -0.875 | 0.000 |
O3 | 1.053 | 1.213 | 0.000 |
N1 | S2 | O3 | |
---|---|---|---|
N1 | 1.5805 | 1.2110 | S2 | 1.5805 | 2.6183 | O3 | 1.2110 | 2.6183 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | N1 | O3 | 139.045 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | 0.110 | |||
2 | S | 0.118 | |||
3 | O | -0.227 |
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> | 55.088 |
---|---|
(<r2>)1/2 | 7.422 |