Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -551.821816 |
Energy at 298.15K | -551.822508 |
HF Energy | -551.296094 |
Nuclear repulsion energy | 98.131470 |
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' | 1352 | 1352 | ||||
2 | A' | 703 | 703 | ||||
3 | A' | 367 | 367 |
A | B | C |
---|---|---|
1.59222 | 0.28026 | 0.23831 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.437 | 0.000 |
N2 | 1.421 | 0.071 | 0.000 |
F3 | -1.105 | -0.832 | 0.000 |
S1 | N2 | F3 | |
---|---|---|---|
S1 | 1.4670 | 1.6821 | N2 | 1.4670 | 2.6822 | F3 | 1.6821 | 2.6822 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | F3 | 116.641 |