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 | -552.279072 |
Energy at 298.15K | -552.279751 |
HF Energy | -551.429262 |
Nuclear repulsion energy | 99.574336 |
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' | 1381 | 1323 | ||||
2 | A' | 650 | 622 | ||||
3 | A' | 369 | 354 |
A | B | C |
---|---|---|
1.60379 | 0.29056 | 0.24599 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.434 | 0.000 |
N2 | 1.398 | 0.057 | 0.000 |
F3 | -1.087 | -0.816 | 0.000 |
S1 | N2 | F3 | |
---|---|---|---|
S1 | 1.4479 | 1.6571 | N2 | 1.4479 | 2.6342 | F3 | 1.6571 | 2.6342 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | F3 | 115.903 |