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 | -1709.398665 |
Energy at 298.15K | -1709.402044 |
HF Energy | -1709.102326 |
Nuclear repulsion energy | 437.724797 |
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 | 2287 | 2287 | 44.08 | |||
2 | A1 | 947 | 947 | 209.19 | |||
3 | A1 | 890 | 890 | 52.44 | |||
4 | A1 | 431 | 431 | 7.74 | |||
5 | A1 | 283 | 283 | 9.35 | |||
6 | A2 | 193 | 193 | 0.00 | |||
7 | E | 2306 | 2306 | 73.56 | |||
7 | E | 2306 | 2306 | 73.56 | |||
8 | E | 963 | 963 | 54.52 | |||
8 | E | 963 | 963 | 54.52 | |||
9 | E | 762 | 762 | 47.92 | |||
9 | E | 762 | 762 | 47.92 | |||
10 | E | 618 | 618 | 61.77 | |||
10 | E | 618 | 618 | 61.76 | |||
11 | E | 271 | 271 | 0.01 | |||
11 | E | 271 | 271 | 0.01 | |||
12 | E | 159 | 159 | 0.06 | |||
12 | E | 159 | 159 | 0.06 |
A | B | C |
---|---|---|
0.05552 | 0.05465 | 0.05465 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.868 |
C2 | 0.000 | 0.000 | -0.045 |
H3 | 0.000 | -1.406 | 2.308 |
H4 | 1.218 | 0.703 | 2.308 |
H5 | -1.218 | 0.703 | 2.308 |
Cl6 | 0.000 | 1.684 | -0.643 |
Cl7 | 1.459 | -0.842 | -0.643 |
Cl8 | -1.459 | -0.842 | -0.643 |
Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.9124 | 1.4733 | 1.4733 | 1.4733 | 3.0237 | 3.0237 | 3.0237 | C2 | 1.9124 | 2.7410 | 2.7410 | 2.7410 | 1.7876 | 1.7876 | 1.7876 | H3 | 1.4733 | 2.7410 | 2.4351 | 2.4351 | 4.2735 | 3.3404 | 3.3404 | H4 | 1.4733 | 2.7410 | 2.4351 | 2.4351 | 3.3404 | 3.3404 | 4.2735 | H5 | 1.4733 | 2.7410 | 2.4351 | 2.4351 | 3.3404 | 4.2735 | 3.3404 | Cl6 | 3.0237 | 1.7876 | 4.2735 | 3.3404 | 3.3404 | 2.9175 | 2.9175 | Cl7 | 3.0237 | 1.7876 | 3.3404 | 3.3404 | 4.2735 | 2.9175 | 2.9175 | Cl8 | 3.0237 | 1.7876 | 3.3404 | 4.2735 | 3.3404 | 2.9175 | 2.9175 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | Cl6 | 109.567 | Si1 | C2 | Cl7 | 109.567 | |
Si1 | C2 | Cl8 | 109.567 | C2 | Si1 | H3 | 107.400 | |
C2 | Si1 | H4 | 107.400 | C2 | Si1 | H5 | 107.400 | |
H3 | Si1 | H4 | 111.461 | H3 | Si1 | H5 | 111.461 | |
H4 | Si1 | H5 | 111.461 | Cl6 | C2 | Cl7 | 109.375 | |
Cl6 | C2 | Cl8 | 109.375 | Cl7 | C2 | Cl8 | 109.375 |