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 | -389.223057 |
Energy at 298.15K | |
HF Energy | -388.941293 |
Nuclear repulsion energy | 47.300883 |
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' | 2070 | 1986 | ||||
2 | A' | 886 | 850 | ||||
3 | A' | 819 | 786 |
A | B | C |
---|---|---|
7.63296 | 0.53475 | 0.49974 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.063 | -0.612 | 0.000 |
F2 | 0.063 | 1.038 | 0.000 |
H3 | -1.451 | -0.772 | 0.000 |
Si1 | F2 | H3 | |
---|---|---|---|
Si1 | 1.6498 | 1.5221 | F2 | 1.6498 | 2.3595 | H3 | 1.5221 | 2.3595 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Si1 | H3 | 96.038 |