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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -390.505737 |
Energy at 298.15K | |
HF Energy | -390.192803 |
Nuclear repulsion energy | 62.566119 |
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 | 2245 | 2162 | 0.00 | |||
2 | A1 | 1028 | 990 | 0.00 | |||
3 | A1 | 872 | 840 | 0.00 | |||
4 | E | 2251 | 2167 | 0.00 | |||
5 | E | 2251 | 2167 | 0.00 | |||
6 | E | 961 | 926 | 0.00 | |||
7 | E | 961 | 925 | 0.00 | |||
8 | E | 747 | 719 | 0.00 | |||
9 | E | 747 | 719 | 0.00 |
A | B | C |
---|---|---|
2.82464 | 0.46625 | 0.46625 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.505 |
F2 | 0.000 | 0.000 | -1.112 |
H3 | 0.000 | 1.405 | 0.979 |
H4 | -1.217 | -0.702 | 0.979 |
H5 | 1.217 | -0.702 | 0.979 |
Si1 | F2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 1.6163 | 1.4827 | 1.4827 | 1.4827 | F2 | 1.6163 | 2.5185 | 2.5185 | 2.5185 | H3 | 1.4827 | 2.5185 | 2.4335 | 2.4335 | H4 | 1.4827 | 2.5185 | 2.4335 | 2.4335 | H5 | 1.4827 | 2.5185 | 2.4335 | 2.4335 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Si1 | H3 | 108.640 | F2 | Si1 | H4 | 108.640 | |
F2 | Si1 | H5 | 108.640 | H3 | Si1 | H4 | 110.290 | |
H3 | Si1 | H5 | 110.290 | H4 | Si1 | H5 | 110.290 |
Electronic state