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 | -551.807663 |
Energy at 298.15K | -551.808338 |
HF Energy | -551.295001 |
Nuclear repulsion energy | 97.718632 |
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' | 1325 | 1271 | ||||
2 | A' | 688 | 660 | ||||
3 | A' | 359 | 344 |
A | B | C |
---|---|---|
1.59439 | 0.27699 | 0.23599 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.437 | 0.000 |
N2 | 1.427 | 0.080 | 0.000 |
F3 | -1.110 | -0.839 | 0.000 |
S1 | N2 | F3 | |
---|---|---|---|
S1 | 1.4707 | 1.6911 | N2 | 1.4707 | 2.6975 | F3 | 1.6911 | 2.6975 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | F3 | 116.944 |