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 | -551.785876 |
Energy at 298.15K | -551.786686 |
HF Energy | -551.273479 |
Nuclear repulsion energy | 91.888347 |
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 | 1007 | 40.72 | |||
2 | A' | 794 | 752 | 194.25 | |||
3 | A' | 476 | 451 | 4.28 |
A | B | C |
---|---|---|
2.22235 | 0.22478 | 0.20414 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.744 | 0.000 |
S2 | -0.788 | -0.623 | 0.000 |
F3 | 1.401 | 0.529 | 0.000 |
N1 | S2 | F3 | |
---|---|---|---|
N1 | 1.5782 | 1.4170 | S2 | 1.5782 | 2.4735 | F3 | 1.4170 | 2.4735 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | N1 | F3 | 111.228 |