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 | -796.069487 |
Energy at 298.15K | -796.070427 |
HF Energy | -795.678896 |
Nuclear repulsion energy | 78.218515 |
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' | 2645 | 2522 | 1.97 | |||
2 | A' | 931 | 887 | 1.16 | |||
3 | A' | 604 | 576 | 1.67 |
A | B | C |
---|---|---|
9.97904 | 0.26421 | 0.25740 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.040 | 1.024 | 0.000 |
S2 | 0.040 | -0.949 | 0.000 |
H3 | -1.281 | -1.208 | 0.000 |
S1 | S2 | H3 | |
---|---|---|---|
S1 | 1.9729 | 2.5939 | S2 | 1.9729 | 1.3465 | H3 | 2.5939 | 1.3465 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H3 | 101.102 |