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 | -489.679292 |
Energy at 298.15K | |
HF Energy | -489.116975 |
Nuclear repulsion energy | 115.522073 |
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 | 2320 | 2250 | ||||
2 | A1 | 974 | 945 | ||||
3 | A1 | 830 | 805 | ||||
4 | A1 | 295 | 286 | ||||
5 | A2 | 729 | 707 | ||||
6 | B1 | 2340 | 2270 | ||||
7 | B1 | 705 | 684 | ||||
8 | B2 | 949 | 921 | ||||
9 | B2 | 877 | 851 |
A | B | C |
---|---|---|
0.76629 | 0.24460 | 0.19919 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.470 |
F2 | 0.000 | 1.316 | -0.505 |
F3 | 0.000 | -1.316 | -0.505 |
H4 | 1.249 | 0.000 | 1.256 |
H5 | -1.249 | 0.000 | 1.256 |
Si1 | F2 | F3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 1.6374 | 1.6374 | 1.4756 | 1.4756 | F2 | 1.6374 | 2.6314 | 2.5280 | 2.5280 | F3 | 1.6374 | 2.6314 | 2.5280 | 2.5280 | H4 | 1.4756 | 2.5280 | 2.5280 | 2.4975 | H5 | 1.4756 | 2.5280 | 2.5280 | 2.4975 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Si1 | F3 | 106.943 | F2 | Si1 | H4 | 108.488 | |
F2 | Si1 | H5 | 108.488 | F3 | Si1 | H4 | 108.488 | |
F3 | Si1 | H5 | 108.488 | H4 | Si1 | H5 | 115.616 |