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 | -552.262846 |
Energy at 298.15K | -552.263338 |
HF Energy | -552.129520 |
Nuclear repulsion energy | 90.551566 |
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' | 1184 | 1184 | 17.67 | |||
2 | A' | 544 | 544 | 97.20 | |||
3 | A' | 278 | 278 | 12.67 |
A | B | C |
---|---|---|
1.34122 | 0.23767 | 0.20189 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.486 | 0.000 |
N2 | 1.509 | 0.128 | 0.000 |
F3 | -1.174 | -0.964 | 0.000 |
S1 | N2 | F3 | |
---|---|---|---|
S1 | 1.5512 | 1.8661 | N2 | 1.5512 | 2.8971 | F3 | 1.8661 | 2.8971 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | F3 | 115.637 |