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 | -552.086441 |
Energy at 298.15K | -552.087034 |
HF Energy | -551.401085 |
Nuclear repulsion energy | 98.075808 |
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' | 1446 | 1365 | ||||
2 | A' | 573 | 540 | ||||
3 | A' | 328 | 310 |
A | B | C |
---|---|---|
1.70776 | 0.27336 | 0.23564 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.428 | 0.000 |
N2 | 1.418 | 0.134 | 0.000 |
F3 | -1.103 | -0.865 | 0.000 |
S1 | N2 | F3 | |
---|---|---|---|
S1 | 1.4478 | 1.6992 | N2 | 1.4478 | 2.7114 | F3 | 1.6992 | 2.7114 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | F3 | 118.774 |