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 | -489.879483 |
Energy at 298.15K | |
HF Energy | -489.203601 |
Nuclear repulsion energy | 118.025972 |
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 | 2314 | 2237 | ||||
2 | A1 | 989 | 956 | ||||
3 | A1 | 862 | 833 | ||||
4 | A1 | 314 | 303 | ||||
5 | A2 | 739 | 715 | ||||
6 | B1 | 2326 | 2248 | ||||
7 | B1 | 715 | 692 | ||||
8 | B2 | 974 | 942 | ||||
9 | B2 | 905 | 875 |
A | B | C |
---|---|---|
0.80556 | 0.25446 | 0.20810 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.453 |
F2 | 0.000 | 1.289 | -0.491 |
F3 | 0.000 | -1.289 | -0.491 |
H4 | 1.237 | 0.000 | 1.248 |
H5 | -1.237 | 0.000 | 1.248 |
Si1 | F2 | F3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 1.5976 | 1.5976 | 1.4703 | 1.4703 | F2 | 1.5976 | 2.5787 | 2.4929 | 2.4929 | F3 | 1.5976 | 2.5787 | 2.4929 | 2.4929 | H4 | 1.4703 | 2.4929 | 2.4929 | 2.4735 | H5 | 1.4703 | 2.4929 | 2.4929 | 2.4735 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Si1 | F3 | 107.617 | F2 | Si1 | H4 | 108.624 | |
F2 | Si1 | H5 | 108.624 | F3 | Si1 | H4 | 108.624 | |
F3 | Si1 | H5 | 108.624 | H4 | Si1 | H5 | 114.519 |