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 | -749.275718 |
Energy at 298.15K | |
HF Energy | -749.017076 |
Nuclear repulsion energy | 68.088582 |
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' | 2063 | 1987 | ||||
2 | A' | 842 | 811 | ||||
3 | A' | 522 | 503 |
A | B | C |
---|---|---|
7.58782 | 0.23922 | 0.23191 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.047 | 1.113 | 0.000 |
Cl2 | 0.047 | -0.990 | 0.000 |
H3 | -1.468 | 1.251 | 0.000 |
Si1 | Cl2 | H3 | |
---|---|---|---|
Si1 | 2.1027 | 1.5218 | Cl2 | 2.1027 | 2.7054 | H3 | 1.5218 | 2.7054 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Si1 | H3 | 95.214 |