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 | -389.042787 |
Energy at 298.15K | |
HF Energy | -388.872399 |
Nuclear repulsion energy | 45.577998 |
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' | 1903 | 1784 | 455.82 | |||
2 | A' | 853 | 800 | 111.98 | |||
3 | A' | 786 | 737 | 56.42 |
A | B | C |
---|---|---|
7.16602 | 0.49577 | 0.46369 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.065 | -0.636 | 0.000 |
F2 | 0.065 | 1.078 | 0.000 |
H3 | -1.497 | -0.801 | 0.000 |
Si1 | F2 | H3 | |
---|---|---|---|
Si1 | 1.7135 | 1.5708 | F2 | 1.7135 | 2.4431 | H3 | 1.5708 | 2.4431 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Si1 | H3 | 96.028 |