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 | -551.806888 |
Energy at 298.15K | -551.807596 |
HF Energy | -551.319354 |
Nuclear repulsion energy | 98.064510 |
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' | 1493 | 1416 | 32.98 | |||
2 | A' | 680 | 645 | 208.94 | |||
3 | A' | 378 | 359 | 18.42 |
A | B | C |
---|---|---|
1.57551 | 0.27975 | 0.23757 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.443 | 0.000 |
N2 | 1.407 | 0.093 | 0.000 |
F3 | -1.095 | -0.861 | 0.000 |
S1 | N2 | F3 | |
---|---|---|---|
S1 | 1.4505 | 1.7027 | N2 | 1.4505 | 2.6777 | F3 | 1.7027 | 2.6777 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | F3 | 116.026 |