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 | -527.386678 |
Energy at 298.15K | -527.387413 |
HF Energy | -526.797274 |
Nuclear repulsion energy | 96.235401 |
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' | 1233 | 1233 | 0.00 | |||
2 | A' | 986 | 986 | 0.00 | |||
3 | A' | 355 | 355 | 0.00 |
A | B | C |
---|---|---|
1.99550 | 0.33144 | 0.28423 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.358 | 0.000 |
N2 | 1.389 | -0.294 | 0.000 |
O3 | -1.215 | -0.459 | 0.000 |
S1 | N2 | O3 | |
---|---|---|---|
S1 | 1.5344 | 1.4645 | N2 | 1.5344 | 2.6090 | O3 | 1.4645 | 2.6090 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | O3 | 120.894 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | 0.783 | |||
2 | N | -0.264 | |||
3 | O | -0.519 |
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> | 44.944 |
---|---|
(<r2>)1/2 | 6.704 |