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 | -551.860950 |
Energy at 298.15K | |
HF Energy | -551.332914 |
Nuclear repulsion energy | 97.526610 |
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' | 1359 | 1359 | ||||
2 | A' | 654 | 654 | ||||
3 | A' | 355 | 355 |
A | B | C |
---|---|---|
1.61703 | 0.27397 | 0.23428 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.437 | 0.000 |
N2 | 1.425 | 0.104 | 0.000 |
F3 | -1.108 | -0.857 | 0.000 |
S1 | N2 | F3 | |
---|---|---|---|
S1 | 1.4635 | 1.7038 | N2 | 1.4635 | 2.7094 | F3 | 1.7038 | 2.7094 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | F3 | 117.411 |