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 | -489.859589 |
Energy at 298.15K | |
HF Energy | -489.198618 |
Nuclear repulsion energy | 118.039242 |
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 | 2321 | 2250 | ||||
2 | A1 | 999 | 968 | ||||
3 | A1 | 864 | 838 | ||||
4 | A1 | 317 | 308 | ||||
5 | A2 | 744 | 721 | ||||
6 | B1 | 2332 | 2260 | ||||
7 | B1 | 719 | 697 | ||||
8 | B2 | 989 | 959 | ||||
9 | B2 | 909 | 881 |
A | B | C |
---|---|---|
0.81190 | 0.25350 | 0.20781 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.450 |
F2 | 0.000 | 1.292 | -0.489 |
F3 | 0.000 | -1.292 | -0.489 |
H4 | 1.234 | 0.000 | 1.248 |
H5 | -1.234 | 0.000 | 1.248 |
Si1 | F2 | F3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 1.5969 | 1.5969 | 1.4697 | 1.4697 | F2 | 1.5969 | 2.5840 | 2.4914 | 2.4914 | F3 | 1.5969 | 2.5840 | 2.4914 | 2.4914 | H4 | 1.4697 | 2.4914 | 2.4914 | 2.4687 | H5 | 1.4697 | 2.4914 | 2.4914 | 2.4687 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Si1 | F3 | 108.017 | F2 | Si1 | H4 | 108.602 | |
F2 | Si1 | H5 | 108.602 | F3 | Si1 | H4 | 108.602 | |
F3 | Si1 | H5 | 108.602 | H4 | Si1 | H5 | 114.250 |