Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1708.026295 |
Energy at 298.15K | -1708.029784 |
HF Energy | -1707.103342 |
Nuclear repulsion energy | 438.302041 |
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 | 2297 | 2170 | 46.00 | |||
2 | A1 | 958 | 905 | 195.66 | |||
3 | A1 | 906 | 856 | 79.54 | |||
4 | A1 | 442 | 417 | 7.70 | |||
5 | A1 | 286 | 270 | 9.67 | |||
6 | A2 | 199 | 188 | 0.00 | |||
7 | E | 2316 | 2187 | 80.10 | |||
7 | E | 2316 | 2187 | 80.11 | |||
8 | E | 967 | 913 | 60.59 | |||
8 | E | 967 | 913 | 60.59 | |||
9 | E | 803 | 759 | 37.38 | |||
9 | E | 803 | 759 | 37.38 | |||
10 | E | 631 | 596 | 54.45 | |||
10 | E | 631 | 596 | 54.45 | |||
11 | E | 275 | 260 | 0.00 | |||
11 | E | 275 | 260 | 0.00 | |||
12 | E | 161 | 152 | 0.08 | |||
12 | E | 161 | 152 | 0.08 |
A | B | C |
---|---|---|
0.05572 | 0.05478 | 0.05478 |
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 | -0.049 |
H3 | 0.000 | -1.408 | 2.306 |
H4 | 1.219 | 0.704 | 2.306 |
H5 | -1.219 | 0.704 | 2.306 |
Cl6 | 0.000 | 1.681 | -0.643 |
Cl7 | 1.456 | -0.841 | -0.643 |
Cl8 | -1.456 | -0.841 | -0.643 |
Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.9162 | 1.4748 | 1.4748 | 1.4748 | 3.0212 | 3.0212 | 3.0212 | C2 | 1.9162 | 2.7438 | 2.7438 | 2.7438 | 1.7831 | 1.7831 | 1.7831 | H3 | 1.4748 | 2.7438 | 2.4388 | 2.4388 | 4.2709 | 3.3374 | 3.3374 | H4 | 1.4748 | 2.7438 | 2.4388 | 2.4388 | 3.3374 | 3.3374 | 4.2709 | H5 | 1.4748 | 2.7438 | 2.4388 | 2.4388 | 3.3374 | 4.2709 | 3.3374 | Cl6 | 3.0212 | 1.7831 | 4.2709 | 3.3374 | 3.3374 | 2.9121 | 2.9121 | Cl7 | 3.0212 | 1.7831 | 3.3374 | 3.3374 | 4.2709 | 2.9121 | 2.9121 | Cl8 | 3.0212 | 1.7831 | 3.3374 | 4.2709 | 3.3374 | 2.9121 | 2.9121 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | Cl6 | 109.459 | Si1 | C2 | Cl7 | 109.459 | |
Si1 | C2 | Cl8 | 109.459 | C2 | Si1 | H3 | 107.308 | |
C2 | Si1 | H4 | 107.308 | C2 | Si1 | H5 | 107.308 | |
H3 | Si1 | H4 | 111.546 | H3 | Si1 | H5 | 111.546 | |
H4 | Si1 | H5 | 111.546 | Cl6 | C2 | Cl7 | 109.484 | |
Cl6 | C2 | Cl8 | 109.484 | Cl7 | C2 | Cl8 | 109.484 |