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 | -551.731154 |
Energy at 298.15K | -551.731994 |
HF Energy | -551.246560 |
Nuclear repulsion energy | 92.493570 |
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' | 1111 | 1041 | 34.84 | |||
2 | A' | 865 | 811 | 156.11 | |||
3 | A' | 485 | 454 | 4.74 |
A | B | C |
---|---|---|
2.22027 | 0.22838 | 0.20708 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.739 | 0.000 |
S2 | -0.787 | -0.610 | 0.000 |
F3 | 1.399 | 0.508 | 0.000 |
N1 | S2 | F3 | |
---|---|---|---|
N1 | 1.5617 | 1.4181 | S2 | 1.5617 | 2.4554 | F3 | 1.4181 | 2.4554 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | N1 | F3 | 110.890 |