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 | -549.534433 |
Energy at 298.15K | -549.535164 |
HF Energy | -549.410715 |
Nuclear repulsion energy | 87.483821 |
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' | 860 | 819 | 67.60 | |||
2 | A' | 834 | 794 | 104.10 | |||
3 | A' | 423 | 402 | 1.09 |
A | B | C |
---|---|---|
1.92691 | 0.20638 | 0.18641 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.800 | 0.000 |
S2 | -0.822 | -0.656 | 0.000 |
F3 | 1.461 | 0.545 | 0.000 |
N1 | S2 | F3 | |
---|---|---|---|
N1 | 1.6719 | 1.4827 | S2 | 1.6719 | 2.5788 | F3 | 1.4827 | 2.5788 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | N1 | F3 | 109.520 |