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 | -548.790632 |
Energy at 298.15K | -548.791363 |
HF Energy | -548.445008 |
Nuclear repulsion energy | 86.755301 |
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' | 885 | 845 | 25.61 | |||
2 | A' | 792 | 756 | 45.12 | |||
3 | A' | 430 | 410 | 6.86 |
A | B | C |
---|---|---|
1.81450 | 0.20547 | 0.18457 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.821 | 0.000 |
S2 | -0.826 | -0.657 | 0.000 |
F3 | 1.469 | 0.528 | 0.000 |
N1 | S2 | F3 | |
---|---|---|---|
N1 | 1.6931 | 1.4981 | S2 | 1.6931 | 2.5834 | F3 | 1.4981 | 2.5834 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | N1 | F3 | 107.947 |