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 | -548.967607 |
Energy at 298.15K | -548.968348 |
HF Energy | -548.568706 |
Nuclear repulsion energy | 89.410343 |
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' | 959 | 909 | 44.04 | |||
2 | A' | 767 | 727 | 90.76 | |||
3 | A' | 434 | 412 | 5.80 |
A | B | C |
---|---|---|
1.96630 | 0.21533 | 0.19408 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.764 | 0.000 |
S2 | -0.834 | -0.585 | 0.000 |
F3 | 1.482 | 0.447 | 0.000 |
N1 | S2 | F3 | |
---|---|---|---|
N1 | 1.5860 | 1.5159 | S2 | 1.5860 | 2.5359 | F3 | 1.5159 | 2.5359 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | N1 | F3 | 109.650 |