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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -489.542503 |
Energy at 298.15K | |
HF Energy | -489.080736 |
Nuclear repulsion energy | 117.496692 |
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 | 2336 | 2268 | ||||
2 | A1 | 1009 | 979 | ||||
3 | A1 | 888 | 862 | ||||
4 | A1 | 323 | 314 | ||||
5 | A2 | 760 | 738 | ||||
6 | B1 | 2349 | 2280 | ||||
7 | B1 | 737 | 715 | ||||
8 | B2 | 1044 | 1013 | ||||
9 | B2 | 929 | 902 |
A | B | C |
---|---|---|
0.80225 | 0.25157 | 0.20601 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.452 |
F2 | 0.000 | 1.297 | -0.492 |
F3 | 0.000 | -1.297 | -0.492 |
H4 | 1.239 | 0.000 | 1.260 |
H5 | -1.239 | 0.000 | 1.260 |
Si1 | F2 | F3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 1.6039 | 1.6039 | 1.4795 | 1.4795 | F2 | 1.6039 | 2.5939 | 2.5072 | 2.5072 | F3 | 1.6039 | 2.5939 | 2.5072 | 2.5072 | H4 | 1.4795 | 2.5072 | 2.5072 | 2.4788 | H5 | 1.4795 | 2.5072 | 2.5072 | 2.4788 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Si1 | F3 | 107.928 | F2 | Si1 | H4 | 108.739 | |
F2 | Si1 | H5 | 108.739 | F3 | Si1 | H4 | 108.739 | |
F3 | Si1 | H5 | 108.739 | H4 | Si1 | H5 | 113.801 |