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 | -551.773836 |
Energy at 298.15K | -551.774494 |
HF Energy | -551.294951 |
Nuclear repulsion energy | 98.037772 |
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' | 1582 | 1492 | 52.75 | |||
2 | A' | 664 | 626 | 211.93 | |||
3 | A' | 344 | 325 | 19.31 |
A | B | C |
---|---|---|
1.80933 | 0.26876 | 0.23400 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.418 | 0.000 |
N2 | 1.422 | 0.169 | 0.000 |
F3 | -1.106 | -0.874 | 0.000 |
S1 | N2 | F3 | |
---|---|---|---|
S1 | 1.4441 | 1.7007 | N2 | 1.4441 | 2.7352 | F3 | 1.7007 | 2.7352 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | F3 | 120.647 |