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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1708.388642 |
Energy at 298.15K | -1708.391890 |
HF Energy | -1707.320735 |
Nuclear repulsion energy | 440.567207 |
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 | 3099 | 2948 | 0.38 | |||
2 | A1 | 1293 | 1230 | 28.75 | |||
3 | A1 | 782 | 744 | 65.16 | |||
4 | A1 | 462 | 440 | 17.57 | |||
5 | A1 | 229 | 218 | 10.68 | |||
6 | A2 | 165 | 157 | 0.00 | |||
7 | E | 3181 | 3027 | 0.03 | |||
7 | E | 3181 | 3027 | 0.03 | |||
8 | E | 1470 | 1399 | 3.27 | |||
8 | E | 1470 | 1399 | 3.27 | |||
9 | E | 816 | 777 | 80.66 | |||
9 | E | 816 | 777 | 80.66 | |||
10 | E | 596 | 567 | 135.39 | |||
10 | E | 596 | 567 | 135.39 | |||
11 | E | 211 | 201 | 3.78 | |||
11 | E | 211 | 201 | 3.78 | |||
12 | E | 151 | 144 | 0.29 | |||
12 | E | 151 | 144 | 0.29 |
A | B | C |
---|---|---|
0.05871 | 0.05871 | 0.04379 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.258 |
C2 | 0.000 | 0.000 | 2.094 |
Cl3 | 0.000 | 1.908 | -0.462 |
Cl4 | 1.652 | -0.954 | -0.462 |
Cl5 | -1.652 | -0.954 | -0.462 |
H6 | 0.000 | -1.023 | 2.459 |
H7 | 0.886 | 0.512 | 2.459 |
H8 | -0.886 | 0.512 | 2.459 |
Si1 | C2 | Cl3 | Cl4 | Cl5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.8362 | 2.0390 | 2.0390 | 2.0390 | 2.4271 | 2.4271 | 2.4271 | C2 | 1.8362 | 3.1895 | 3.1895 | 3.1895 | 1.0862 | 1.0862 | 1.0862 | Cl3 | 2.0390 | 3.1895 | 3.3041 | 3.3041 | 4.1377 | 3.3564 | 3.3564 | Cl4 | 2.0390 | 3.1895 | 3.3041 | 3.3041 | 3.3564 | 3.3564 | 4.1377 | Cl5 | 2.0390 | 3.1895 | 3.3041 | 3.3041 | 3.3564 | 4.1377 | 3.3564 | H6 | 2.4271 | 1.0862 | 4.1377 | 3.3564 | 3.3564 | 1.7722 | 1.7722 | H7 | 2.4271 | 1.0862 | 3.3564 | 3.3564 | 4.1377 | 1.7722 | 1.7722 | H8 | 2.4271 | 1.0862 | 3.3564 | 4.1377 | 3.3564 | 1.7722 | 1.7722 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | H6 | 109.616 | Si1 | C2 | H7 | 109.616 | |
Si1 | C2 | H8 | 109.616 | C2 | Si1 | Cl3 | 110.677 | |
C2 | Si1 | Cl4 | 110.677 | C2 | Si1 | Cl5 | 110.677 | |
Cl3 | Si1 | Cl4 | 108.239 | Cl3 | Si1 | Cl5 | 108.239 | |
Cl4 | Si1 | Cl5 | 108.239 | H6 | C2 | H7 | 109.327 | |
H6 | C2 | H8 | 109.327 | H7 | C2 | H8 | 109.326 |