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 | -552.502332 |
Energy at 298.15K | |
HF Energy | -552.310627 |
Nuclear repulsion energy | 95.787849 |
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' | 1372 | 1320 | 25.05 | |||
2 | A' | 594 | 571 | 206.08 | |||
3 | A' | 325 | 313 | 14.86 |
A | B | C |
---|---|---|
1.55310 | 0.26355 | 0.22532 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.451 | 0.000 |
N2 | 1.435 | 0.132 | 0.000 |
F3 | -1.116 | -0.905 | 0.000 |
S1 | N2 | F3 | |
---|---|---|---|
S1 | 1.4704 | 1.7567 | N2 | 1.4704 | 2.7546 | F3 | 1.7567 | 2.7546 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | F3 | 116.932 |