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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -489.663160 |
Energy at 298.15K | |
HF Energy | -489.116842 |
Nuclear repulsion energy | 115.413439 |
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 | 2296 | 2210 | ||||
2 | A1 | 967 | 930 | ||||
3 | A1 | 825 | 794 | ||||
4 | A1 | 295 | 284 | ||||
5 | A2 | 727 | 699 | ||||
6 | B1 | 2315 | 2228 | ||||
7 | B1 | 702 | 676 | ||||
8 | B2 | 944 | 909 | ||||
9 | B2 | 874 | 841 |
A | B | C |
---|---|---|
0.76686 | 0.24380 | 0.19876 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.469 |
F2 | 0.000 | 1.318 | -0.504 |
F3 | 0.000 | -1.318 | -0.504 |
H4 | 1.252 | 0.000 | 1.257 |
H5 | -1.252 | 0.000 | 1.257 |
Si1 | F2 | F3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 1.6384 | 1.6384 | 1.4790 | 1.4790 | F2 | 1.6384 | 2.6357 | 2.5309 | 2.5309 | F3 | 1.6384 | 2.6357 | 2.5309 | 2.5309 | H4 | 1.4790 | 2.5309 | 2.5309 | 2.5034 | H5 | 1.4790 | 2.5309 | 2.5309 | 2.5034 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Si1 | F3 | 107.097 | F2 | Si1 | H4 | 108.451 | |
F2 | Si1 | H5 | 108.451 | F3 | Si1 | H4 | 108.451 | |
F3 | Si1 | H5 | 108.451 | H4 | Si1 | H5 | 115.626 |