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 | -552.049410 |
Energy at 298.15K | -552.050171 |
HF Energy | -551.417419 |
Nuclear repulsion energy | 101.354659 |
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' | 1523 | 1523 | 26.78 | |||
2 | A' | 719 | 719 | 240.94 | |||
3 | A' | 409 | 409 | 16.74 |
A | B | C |
---|---|---|
1.68137 | 0.30023 | 0.25474 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.423 | 0.000 |
N2 | 1.379 | 0.053 | 0.000 |
F3 | -1.073 | -0.793 | 0.000 |
S1 | N2 | F3 | |
---|---|---|---|
S1 | 1.4280 | 1.6214 | N2 | 1.4280 | 2.5938 | F3 | 1.6214 | 2.5938 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | F3 | 116.410 |