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 | C3V | 2A1 |
hartrees | |
---|---|
Energy at 0K | -579.802996 |
Energy at 298.15K | -579.803795 |
HF Energy | -579.726817 |
Nuclear repulsion energy | 172.997674 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 847 | 847 | ||||
2 | A1 | 381 | 381 | ||||
3 | E | 965 | 965 | ||||
3 | E | 965 | 965 | ||||
4 | E | 292 | 292 | ||||
4 | E | 292 | 292 |
A | B | C |
---|---|---|
0.23715 | 0.23715 | 0.13501 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.447 |
F2 | 0.000 | 1.480 | -0.232 |
F3 | 1.282 | -0.740 | -0.232 |
F4 | -1.282 | -0.740 | -0.232 |
Si1 | F2 | F3 | F4 | |
---|---|---|---|---|
Si1 | 1.6285 | 1.6285 | 1.6285 | F2 | 1.6285 | 2.5637 | 2.5637 | F3 | 1.6285 | 2.5637 | 2.5637 | F4 | 1.6285 | 2.5637 | 2.5637 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Si1 | F3 | 103.838 | F2 | Si1 | F4 | 103.838 | |
F3 | Si1 | F4 | 103.838 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Si | 0.979 | |||
2 | F | -0.327 | |||
3 | F | -0.327 | |||
4 | F | -0.327 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 78.179 |
---|---|
(<r2>)1/2 | 8.842 |