Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -390.791005 |
Energy at 298.15K | |
HF Energy | -390.233353 |
Nuclear repulsion energy | 63.230789 |
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 | 2277 | 2277 | ||||
2 | A1 | 1001 | 1001 | ||||
3 | A1 | 880 | 880 | ||||
4 | E | 2276 | 2276 | ||||
4 | E | 2276 | 2276 | ||||
5 | E | 993 | 993 | ||||
5 | E | 992 | 992 | ||||
6 | E | 742 | 742 | ||||
6 | E | 742 | 742 |
A | B | C |
---|---|---|
2.85845 | 0.47715 | 0.47715 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.500 |
F2 | 0.000 | 0.000 | -1.098 |
H3 | 0.000 | 1.397 | 0.962 |
H4 | -1.210 | -0.698 | 0.962 |
H5 | 1.210 | -0.698 | 0.962 |
Si1 | F2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 1.5979 | 1.4712 | 1.4712 | 1.4712 | F2 | 1.5979 | 2.4891 | 2.4891 | 2.4891 | H3 | 1.4712 | 2.4891 | 2.4190 | 2.4190 | H4 | 1.4712 | 2.4891 | 2.4190 | 2.4190 | H5 | 1.4712 | 2.4891 | 2.4190 | 2.4190 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Si1 | H3 | 108.322 | F2 | Si1 | H4 | 108.322 | |
F2 | Si1 | H5 | 108.322 | H3 | Si1 | H4 | 110.595 | |
H3 | Si1 | H5 | 110.595 | H4 | Si1 | H5 | 110.595 |