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 | -1688.789252 |
Energy at 298.15K | -1688.792375 |
HF Energy | -1688.683168 |
Nuclear repulsion energy | 429.876397 |
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 | 3380 | 3004 | 4.10 | |||
2 | A1 | 1545 | 1373 | 0.00 | |||
3 | A1 | 861 | 765 | 47.29 | |||
4 | A1 | 485 | 431 | 15.85 | |||
5 | A1 | 235 | 209 | 36.64 | |||
6 | A2 | 123 | 109 | 0.00 | |||
7 | E | 3560 | 3164 | 2.48 | |||
7 | E | 3560 | 3164 | 2.48 | |||
8 | E | 1705 | 1515 | 1.50 | |||
8 | E | 1705 | 1515 | 1.50 | |||
9 | E | 1011 | 899 | 74.19 | |||
9 | E | 1011 | 899 | 74.19 | |||
10 | E | 670 | 596 | 89.27 | |||
10 | E | 670 | 596 | 89.27 | |||
11 | E | 225 | 200 | 12.21 | |||
11 | E | 225 | 200 | 12.21 | |||
12 | E | 162 | 144 | 2.35 | |||
12 | E | 162 | 144 | 2.35 |
A | B | C |
---|---|---|
0.05592 | 0.05592 | 0.04159 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.266 |
C2 | 0.000 | 0.000 | 2.136 |
Cl3 | 0.000 | 1.958 | -0.472 |
Cl4 | 1.695 | -0.979 | -0.472 |
Cl5 | -1.695 | -0.979 | -0.472 |
H6 | 0.000 | -1.032 | 2.519 |
H7 | 0.894 | 0.516 | 2.519 |
H8 | -0.894 | 0.516 | 2.519 |
Si1 | C2 | Cl3 | Cl4 | Cl5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.8709 | 2.0922 | 2.0922 | 2.0922 | 2.4786 | 2.4786 | 2.4786 | C2 | 1.8709 | 3.2618 | 3.2618 | 3.2618 | 1.1010 | 1.1010 | 1.1010 | Cl3 | 2.0922 | 3.2618 | 3.3909 | 3.3909 | 4.2296 | 3.4388 | 3.4388 | Cl4 | 2.0922 | 3.2618 | 3.3909 | 3.3909 | 3.4388 | 3.4388 | 4.2296 | Cl5 | 2.0922 | 3.2618 | 3.3909 | 3.3909 | 3.4388 | 4.2296 | 3.4388 | H6 | 2.4786 | 1.1010 | 4.2296 | 3.4388 | 3.4388 | 1.7883 | 1.7883 | H7 | 2.4786 | 1.1010 | 3.4388 | 3.4388 | 4.2296 | 1.7883 | 1.7883 | H8 | 2.4786 | 1.1010 | 3.4388 | 4.2296 | 3.4388 | 1.7883 | 1.7883 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | H6 | 110.324 | Si1 | C2 | H7 | 110.324 | |
Si1 | C2 | H8 | 110.324 | C2 | Si1 | Cl3 | 110.654 | |
C2 | Si1 | Cl4 | 110.654 | C2 | Si1 | Cl5 | 110.654 | |
Cl3 | Si1 | Cl4 | 108.263 | Cl3 | Si1 | Cl5 | 108.263 | |
Cl4 | Si1 | Cl5 | 108.263 | H6 | C2 | H7 | 108.605 | |
H6 | C2 | H8 | 108.605 | H7 | C2 | H8 | 108.605 |