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 | -527.241256 |
Energy at 298.15K | -527.241944 |
HF Energy | -526.752605 |
Nuclear repulsion energy | 96.333628 |
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' | 1224 | 1172 | 158.89 | |||
2 | A' | 990 | 948 | 11.48 | |||
3 | A' | 314 | 301 | 42.25 |
A | B | C |
---|---|---|
2.18755 | 0.32480 | 0.28281 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.343 | 0.000 |
N2 | 1.401 | -0.250 | 0.000 |
O3 | -1.226 | -0.467 | 0.000 |
S1 | N2 | O3 | |
---|---|---|---|
S1 | 1.5210 | 1.4686 | N2 | 1.5210 | 2.6350 | O3 | 1.4686 | 2.6350 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | O3 | 123.607 |