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 | -551.821854 |
Energy at 298.15K | -551.822561 |
HF Energy | -551.322866 |
Nuclear repulsion energy | 98.074098 |
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' | 1493 | 1493 | 30.76 | |||
2 | A' | 678 | 678 | 213.99 | |||
3 | A' | 373 | 373 | 18.33 |
A | B | C |
---|---|---|
1.60551 | 0.27822 | 0.23713 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.440 | 0.000 |
N2 | 1.410 | 0.103 | 0.000 |
F3 | -1.096 | -0.862 | 0.000 |
S1 | N2 | F3 | |
---|---|---|---|
S1 | 1.4494 | 1.7021 | N2 | 1.4494 | 2.6856 | F3 | 1.7021 | 2.6856 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | F3 | 116.672 |