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 | -55.824240 |
Energy at 298.15K | -55.827518 |
HF Energy | -55.224585 |
Nuclear repulsion energy | 81.488677 |
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 | 3093 | 2937 | 0.49 | |||
2 | A1 | 1338 | 1271 | 31.55 | |||
3 | A1 | 769 | 730 | 67.72 | |||
4 | A1 | 453 | 430 | 22.79 | |||
5 | A1 | 235 | 223 | 14.49 | |||
6 | A2 | 182 | 173 | 0.00 | |||
7 | E | 3210 | 3047 | 2.80 | |||
7 | E | 3210 | 3047 | 2.80 | |||
8 | E | 1486 | 1411 | 5.66 | |||
8 | E | 1486 | 1411 | 5.66 | |||
9 | E | 848 | 805 | 89.99 | |||
9 | E | 848 | 805 | 89.99 | |||
10 | E | 592 | 562 | 164.45 | |||
10 | E | 592 | 562 | 164.45 | |||
11 | E | 219 | 208 | 4.52 | |||
11 | E | 219 | 208 | 4.52 | |||
12 | E | 157 | 149 | 0.58 | |||
12 | E | 157 | 149 | 0.58 |
A | B | C |
---|---|---|
0.05725 | 0.05725 | 0.04271 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.257 |
C2 | 0.000 | 0.000 | 2.123 |
Cl3 | 0.000 | 1.932 | -0.467 |
Cl4 | 1.673 | -0.966 | -0.467 |
Cl5 | -1.673 | -0.966 | -0.467 |
H6 | 0.000 | -1.038 | 2.495 |
H7 | 0.899 | 0.519 | 2.495 |
H8 | -0.899 | 0.519 | 2.495 |
Si1 | C2 | Cl3 | Cl4 | Cl5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.8656 | 2.0630 | 2.0630 | 2.0630 | 2.4670 | 2.4670 | 2.4670 | C2 | 1.8656 | 3.2312 | 3.2312 | 3.2312 | 1.1027 | 1.1027 | 1.1027 | Cl3 | 2.0630 | 3.2312 | 3.3456 | 3.3456 | 4.1947 | 3.4031 | 3.4031 | Cl4 | 2.0630 | 3.2312 | 3.3456 | 3.3456 | 3.4031 | 3.4031 | 4.1947 | Cl5 | 2.0630 | 3.2312 | 3.3456 | 3.3456 | 3.4031 | 4.1947 | 3.4031 | H6 | 2.4670 | 1.1027 | 4.1947 | 3.4031 | 3.4031 | 1.7978 | 1.7978 | H7 | 2.4670 | 1.1027 | 3.4031 | 3.4031 | 4.1947 | 1.7978 | 1.7978 | H8 | 2.4670 | 1.1027 | 3.4031 | 4.1947 | 3.4031 | 1.7978 | 1.7978 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | H6 | 109.737 | Si1 | C2 | H7 | 109.737 | |
Si1 | C2 | H8 | 109.737 | C2 | Si1 | Cl3 | 110.565 | |
C2 | Si1 | Cl4 | 110.565 | C2 | Si1 | Cl5 | 110.565 | |
Cl3 | Si1 | Cl4 | 108.355 | Cl3 | Si1 | Cl5 | 108.355 | |
Cl4 | Si1 | Cl5 | 108.355 | H6 | C2 | H7 | 109.205 | |
H6 | C2 | H8 | 109.205 | H7 | C2 | H8 | 109.204 |