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 | -1209.617458 |
Energy at 298.15K | -1209.620198 |
HF Energy | -1209.213009 |
Nuclear repulsion energy | 191.767192 |
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 | 2361 | 2255 | 74.00 | |||
2 | A1 | 991 | 947 | 158.01 | |||
3 | A1 | 537 | 513 | 54.09 | |||
4 | A1 | 200 | 191 | 4.92 | |||
5 | A2 | 760 | 726 | 0.00 | |||
6 | B1 | 2377 | 2270 | 96.20 | |||
7 | B1 | 624 | 596 | 58.37 | |||
8 | B2 | 933 | 891 | 343.65 | |||
9 | B2 | 601 | 574 | 148.75 |
A | B | C |
---|---|---|
0.47510 | 0.08433 | 0.07350 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.761 |
H2 | -1.221 | 0.000 | 1.566 |
H3 | 1.221 | 0.000 | 1.566 |
Cl4 | 0.000 | 1.678 | -0.405 |
Cl5 | 0.000 | -1.678 | -0.405 |
Si1 | H2 | H3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
Si1 | 1.4627 | 1.4627 | 2.0433 | 2.0433 | H2 | 1.4627 | 2.4415 | 2.8624 | 2.8624 | H3 | 1.4627 | 2.4415 | 2.8624 | 2.8624 | Cl4 | 2.0433 | 2.8624 | 2.8624 | 3.3557 | Cl5 | 2.0433 | 2.8624 | 2.8624 | 3.3557 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | H3 | 113.148 | H2 | Si1 | Cl4 | 108.324 | |
H2 | Si1 | Cl5 | 108.324 | H3 | Si1 | Cl4 | 108.324 | |
H3 | Si1 | Cl5 | 108.324 | Cl4 | Si1 | Cl5 | 110.399 |