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 | -551.998207 |
Energy at 298.15K | -551.999053 |
HF Energy | -551.349612 |
Nuclear repulsion energy | 93.188277 |
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' | 1122 | 1074 | 47.40 | |||
2 | A' | 848 | 811 | 197.72 | |||
3 | A' | 488 | 467 | 5.13 |
A | B | C |
---|---|---|
2.29896 | 0.23072 | 0.20968 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.730 | 0.000 |
S2 | -0.779 | -0.611 | 0.000 |
F3 | 1.386 | 0.519 | 0.000 |
N1 | S2 | F3 | |
---|---|---|---|
N1 | 1.5513 | 1.4017 | S2 | 1.5513 | 2.4425 | F3 | 1.4017 | 2.4425 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | N1 | F3 | 111.507 |