Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1209.591008 |
Energy at 298.15K | -1209.593714 |
HF Energy | -1209.214303 |
Nuclear repulsion energy | 190.778724 |
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 | 2352 | 2229 | 77.64 | |||
2 | A1 | 977 | 926 | 146.18 | |||
3 | A1 | 537 | 509 | 52.50 | |||
4 | A1 | 192 | 182 | 4.06 | |||
5 | A2 | 736 | 698 | 0.00 | |||
6 | B1 | 2368 | 2245 | 100.71 | |||
7 | B1 | 613 | 581 | 52.79 | |||
8 | B2 | 911 | 864 | 329.25 | |||
9 | B2 | 602 | 570 | 148.57 |
A | B | C |
---|---|---|
0.46837 | 0.08358 | 0.07277 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.767 |
H2 | -1.225 | 0.000 | 1.574 |
H3 | 1.225 | 0.000 | 1.574 |
Cl4 | 0.000 | 1.685 | -0.408 |
Cl5 | 0.000 | -1.685 | -0.408 |
Si1 | H2 | H3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
Si1 | 1.4668 | 1.4668 | 2.0549 | 2.0549 | H2 | 1.4668 | 2.4494 | 2.8761 | 2.8761 | H3 | 1.4668 | 2.4494 | 2.8761 | 2.8761 | Cl4 | 2.0549 | 2.8761 | 2.8761 | 3.3709 | Cl5 | 2.0549 | 2.8761 | 2.8761 | 3.3709 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | H3 | 113.216 | H2 | Si1 | Cl4 | 108.351 | |
H2 | Si1 | Cl5 | 108.351 | H3 | Si1 | Cl4 | 108.351 | |
H3 | Si1 | Cl5 | 108.351 | Cl4 | Si1 | Cl5 | 110.213 |