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 | -1209.566308 |
Energy at 298.15K | -1209.568986 |
HF Energy | -1209.201122 |
Nuclear repulsion energy | 189.422372 |
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 | 2325 | 2215 | 70.13 | |||
2 | A1 | 970 | 924 | 136.15 | |||
3 | A1 | 532 | 507 | 49.98 | |||
4 | A1 | 187 | 179 | 3.87 | |||
5 | A2 | 727 | 693 | 0.00 | |||
6 | B1 | 2342 | 2231 | 97.92 | |||
7 | B1 | 603 | 574 | 47.24 | |||
8 | B2 | 901 | 858 | 293.98 | |||
9 | B2 | 599 | 571 | 140.23 |
A | B | C |
---|---|---|
0.46118 | 0.08243 | 0.07175 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.773 |
H2 | -1.230 | 0.000 | 1.588 |
H3 | 1.230 | 0.000 | 1.588 |
Cl4 | 0.000 | 1.697 | -0.412 |
Cl5 | 0.000 | -1.697 | -0.412 |
Si1 | H2 | H3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
Si1 | 1.4761 | 1.4761 | 2.0698 | 2.0698 | H2 | 1.4761 | 2.4609 | 2.8975 | 2.8975 | H3 | 1.4761 | 2.4609 | 2.8975 | 2.8975 | Cl4 | 2.0698 | 2.8975 | 2.8975 | 3.3944 | Cl5 | 2.0698 | 2.8975 | 2.8975 | 3.3944 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | H3 | 112.932 | H2 | Si1 | Cl4 | 108.434 | |
H2 | Si1 | Cl5 | 108.434 | H3 | Si1 | Cl4 | 108.434 | |
H3 | Si1 | Cl5 | 108.434 | Cl4 | Si1 | Cl5 | 110.166 |