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 | -552.171760 |
Energy at 298.15K | -552.172430 |
HF Energy | -551.414149 |
Nuclear repulsion energy | 99.819877 |
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' | 1570 | 1489 | 43.95 | |||
2 | A' | 642 | 609 | 235.75 | |||
3 | A' | 356 | 338 | 18.15 |
A | B | C |
---|---|---|
1.80504 | 0.28204 | 0.24393 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.414 | 0.000 |
N2 | 1.401 | 0.130 | 0.000 |
F3 | -1.090 | -0.838 | 0.000 |
S1 | N2 | F3 | |
---|---|---|---|
S1 | 1.4297 | 1.6605 | N2 | 1.4297 | 2.6727 | F3 | 1.6605 | 2.6727 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | F3 | 119.561 |