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 | -552.552927 |
Energy at 298.15K | |
HF Energy | -552.325619 |
Nuclear repulsion energy | 97.263196 |
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' | 1408 | 1408 | 19.64 | |||
2 | A' | 595 | 595 | 183.71 | |||
3 | A' | 342 | 342 | 17.63 |
A | B | C |
---|---|---|
1.63314 | 0.27054 | 0.23209 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.439 | 0.000 |
N2 | 1.420 | 0.132 | 0.000 |
F3 | -1.105 | -0.883 | 0.000 |
S1 | N2 | F3 | |
---|---|---|---|
S1 | 1.4532 | 1.7229 | N2 | 1.4532 | 2.7218 | F3 | 1.7229 | 2.7218 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | F3 | 117.706 |