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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -552.546883 |
Energy at 298.15K | -552.547634 |
HF Energy | -552.314023 |
Nuclear repulsion energy | 91.954325 |
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' | 1063 | 1016 | 49.37 | |||
2 | A' | 682 | 652 | 270.06 | |||
3 | A' | 458 | 438 | 14.39 |
A | B | C |
---|---|---|
2.23041 | 0.22429 | 0.20380 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.732 | 0.000 |
S2 | -0.801 | -0.600 | 0.000 |
F3 | 1.424 | 0.498 | 0.000 |
N1 | S2 | F3 | |
---|---|---|---|
N1 | 1.5543 | 1.4426 | S2 | 1.5543 | 2.4811 | F3 | 1.4426 | 2.4811 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | N1 | F3 | 111.714 |