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 | -749.279702 |
Energy at 298.15K | |
HF Energy | -749.016152 |
Nuclear repulsion energy | 67.142740 |
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' | 2030 | 2030 | 274.26 | |||
2 | A' | 807 | 807 | 45.09 | |||
3 | A' | 497 | 497 | 111.84 |
A | B | C |
---|---|---|
7.45286 | 0.23237 | 0.22534 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.048 | 1.130 | 0.000 |
Cl2 | 0.048 | -1.004 | 0.000 |
H3 | -1.481 | 1.255 | 0.000 |
Si1 | Cl2 | H3 | |
---|---|---|---|
Si1 | 2.1341 | 1.5338 | Cl2 | 2.1341 | 2.7277 | H3 | 1.5338 | 2.7277 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Si1 | H3 | 94.672 |