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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -389.171789 |
Energy at 298.15K | |
HF Energy | -388.931639 |
Nuclear repulsion energy | 48.005401 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 2088 | 1929 | 428.63 | |||
2 | A' | 922 | 852 | 164.78 | |||
3 | A' | 892 | 824 | 58.03 |
A | B | C |
---|---|---|
7.60082 | 0.55323 | 0.51569 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.063 | -0.599 | 0.000 |
F2 | 0.063 | 1.021 | 0.000 |
H3 | -1.456 | -0.798 | 0.000 |
Si1 | F2 | H3 | |
---|---|---|---|
Si1 | 1.6200 | 1.5318 | F2 | 1.6200 | 2.3697 | H3 | 1.5318 | 2.3697 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Si1 | H3 | 97.465 |