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 | -552.258968 |
Energy at 298.15K | -552.259606 |
HF Energy | -552.129358 |
Nuclear repulsion energy | 86.637743 |
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' | 855 | 855 | 33.59 | |||
2 | A' | 664 | 664 | 180.61 | |||
3 | A' | 398 | 398 | 6.13 |
A | B | C |
---|---|---|
1.93230 | 0.20068 | 0.18180 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.789 | 0.000 |
S2 | -0.843 | -0.644 | 0.000 |
F3 | 1.499 | 0.531 | 0.000 |
N1 | S2 | F3 | |
---|---|---|---|
N1 | 1.6630 | 1.5210 | S2 | 1.6630 | 2.6205 | F3 | 1.5210 | 2.6205 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | N1 | F3 | 110.702 |