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 | -552.033608 |
Energy at 298.15K | -552.034341 |
HF Energy | -551.407592 |
Nuclear repulsion energy | 101.034893 |
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' | 1534 | 1534 | 31.77 | |||
2 | A' | 685 | 685 | 251.59 | |||
3 | A' | 400 | 400 | 16.84 |
A | B | C |
---|---|---|
1.67596 | 0.29773 | 0.25281 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.425 | 0.000 |
N2 | 1.379 | 0.065 | 0.000 |
F3 | -1.073 | -0.807 | 0.000 |
S1 | N2 | F3 | |
---|---|---|---|
S1 | 1.4252 | 1.6339 | N2 | 1.4252 | 2.6022 | F3 | 1.6339 | 2.6022 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | F3 | 116.400 |