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 | -1707.870956 |
Energy at 298.15K | -1707.874196 |
HF Energy | -1707.233342 |
Nuclear repulsion energy | 434.778615 |
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 | 3091 | 2944 | 0.01 | |||
2 | A1 | 1287 | 1226 | 19.13 | |||
3 | A1 | 769 | 733 | 82.54 | |||
4 | A1 | 451 | 430 | 20.64 | |||
5 | A1 | 230 | 219 | 13.77 | |||
6 | A2 | 169 | 161 | 0.00 | |||
7 | E | 3206 | 3054 | 0.13 | |||
7 | E | 3206 | 3054 | 0.13 | |||
8 | E | 1445 | 1376 | 2.98 | |||
8 | E | 1445 | 1376 | 2.98 | |||
9 | E | 819 | 780 | 89.21 | |||
9 | E | 819 | 780 | 89.21 | |||
10 | E | 592 | 564 | 151.19 | |||
10 | E | 592 | 564 | 151.19 | |||
11 | E | 214 | 204 | 4.57 | |||
11 | E | 214 | 204 | 4.57 | |||
12 | E | 153 | 145 | 0.50 | |||
12 | E | 153 | 145 | 0.50 |
A | B | C |
---|---|---|
0.05723 | 0.05723 | 0.04256 |
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 | 2.115 |
Cl3 | 0.000 | 1.935 | -0.466 |
Cl4 | 1.676 | -0.968 | -0.466 |
Cl5 | -1.676 | -0.968 | -0.466 |
H6 | 0.000 | -1.036 | 2.490 |
H7 | 0.898 | 0.518 | 2.490 |
H8 | -0.898 | 0.518 | 2.490 |
Si1 | C2 | Cl3 | Cl4 | Cl5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.8568 | 2.0661 | 2.0661 | 2.0661 | 2.4609 | 2.4609 | 2.4609 | C2 | 1.8568 | 3.2258 | 3.2258 | 3.2258 | 1.1022 | 1.1022 | 1.1022 | Cl3 | 2.0661 | 3.2258 | 3.3516 | 3.3516 | 4.1914 | 3.3988 | 3.3988 | Cl4 | 2.0661 | 3.2258 | 3.3516 | 3.3516 | 3.3988 | 3.3988 | 4.1914 | Cl5 | 2.0661 | 3.2258 | 3.3516 | 3.3516 | 3.3988 | 4.1914 | 3.3988 | H6 | 2.4609 | 1.1022 | 4.1914 | 3.3988 | 3.3988 | 1.7950 | 1.7950 | H7 | 2.4609 | 1.1022 | 3.3988 | 3.3988 | 4.1914 | 1.7950 | 1.7950 | H8 | 2.4609 | 1.1022 | 3.3988 | 4.1914 | 3.3988 | 1.7950 | 1.7950 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | H6 | 109.901 | Si1 | C2 | H7 | 109.901 | |
Si1 | C2 | H8 | 109.901 | C2 | Si1 | Cl3 | 110.518 | |
C2 | Si1 | Cl4 | 110.518 | C2 | Si1 | Cl5 | 110.518 | |
Cl3 | Si1 | Cl4 | 108.405 | Cl3 | Si1 | Cl5 | 108.405 | |
Cl4 | Si1 | Cl5 | 108.405 | H6 | C2 | H7 | 109.038 | |
H6 | C2 | H8 | 109.038 | H7 | C2 | H8 | 109.038 |