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 | -552.435480 |
Energy at 298.15K | -552.436323 |
HF Energy | -551.349561 |
Nuclear repulsion energy | 93.295093 |
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' | 1115 | 1115 | 52.12 | |||
2 | A' | 838 | 838 | 217.13 | |||
3 | A' | 487 | 487 | 3.58 |
A | B | C |
---|---|---|
2.31897 | 0.23080 | 0.20991 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.726 | 0.000 |
S2 | -0.780 | -0.609 | 0.000 |
F3 | 1.387 | 0.519 | 0.000 |
N1 | S2 | F3 | |
---|---|---|---|
N1 | 1.5467 | 1.4021 | S2 | 1.5467 | 2.4426 | F3 | 1.4021 | 2.4426 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | N1 | F3 | 111.766 |