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 | -552.495420 |
Energy at 298.15K | -552.496163 |
HF Energy | -551.416597 |
Nuclear repulsion energy | 100.776474 |
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' | 1430 | 1430 | 17.34 | |||
2 | A' | 709 | 709 | 229.36 | |||
3 | A' | 399 | 399 | 14.68 |
A | B | C |
---|---|---|
1.64572 | 0.29783 | 0.25219 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.427 | 0.000 |
N2 | 1.387 | 0.045 | 0.000 |
F3 | -1.079 | -0.793 | 0.000 |
S1 | N2 | F3 | |
---|---|---|---|
S1 | 1.4389 | 1.6287 | N2 | 1.4389 | 2.6048 | F3 | 1.6287 | 2.6048 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | F3 | 116.100 |