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 | -795.613547 |
Energy at 298.15K | -795.614434 |
HF Energy | -795.519285 |
Nuclear repulsion energy | 71.512163 |
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' | 2491 | 2383 | 33.72 | |||
2 | A' | 854 | 817 | 3.08 | |||
3 | A' | 556 | 532 | 22.13 |
A | B | C |
---|---|---|
9.41131 | 0.21803 | 0.21309 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.041 | 1.127 | 0.000 |
S2 | 0.041 | -1.047 | 0.000 |
H3 | -1.318 | -1.288 | 0.000 |
S1 | S2 | H3 | |
---|---|---|---|
S1 | 2.1736 | 2.7717 | S2 | 2.1736 | 1.3808 | H3 | 2.7717 | 1.3808 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H3 | 100.085 |