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 | -1707.800560 |
Energy at 298.15K | -1707.803903 |
HF Energy | -1707.149897 |
Nuclear repulsion energy | 437.718263 |
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 | 3074 | 2927 | 0.00 | |||
2 | A1 | 1377 | 1311 | 27.16 | |||
3 | A1 | 774 | 737 | 77.92 | |||
4 | A1 | 460 | 438 | 20.66 | |||
5 | A1 | 239 | 228 | 15.69 | |||
6 | A2 | 181 | 172 | 0.00 | |||
7 | E | 3164 | 3013 | 1.90 | |||
7 | E | 3164 | 3013 | 1.90 | |||
8 | E | 1501 | 1429 | 4.50 | |||
8 | E | 1501 | 1429 | 4.50 | |||
9 | E | 872 | 830 | 94.90 | |||
9 | E | 872 | 830 | 94.90 | |||
10 | E | 606 | 577 | 157.30 | |||
10 | E | 606 | 577 | 157.30 | |||
11 | E | 224 | 214 | 4.95 | |||
11 | E | 224 | 214 | 4.95 | |||
12 | E | 158 | 151 | 0.65 | |||
12 | E | 158 | 151 | 0.65 |
A | B | C |
---|---|---|
0.05796 | 0.05796 | 0.04321 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.251 |
C2 | 0.000 | 0.000 | 2.108 |
Cl3 | 0.000 | 1.921 | -0.463 |
Cl4 | 1.663 | -0.960 | -0.463 |
Cl5 | -1.663 | -0.960 | -0.463 |
H6 | 0.000 | -1.028 | 2.490 |
H7 | 0.890 | 0.514 | 2.490 |
H8 | -0.890 | 0.514 | 2.490 |
Si1 | C2 | Cl3 | Cl4 | Cl5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.8569 | 2.0489 | 2.0489 | 2.0489 | 2.4636 | 2.4636 | 2.4636 | C2 | 1.8569 | 3.2089 | 3.2089 | 3.2089 | 1.0964 | 1.0964 | 1.0964 | Cl3 | 2.0489 | 3.2089 | 3.3265 | 3.3265 | 4.1727 | 3.3897 | 3.3897 | Cl4 | 2.0489 | 3.2089 | 3.3265 | 3.3265 | 3.3897 | 3.3897 | 4.1727 | Cl5 | 2.0489 | 3.2089 | 3.3265 | 3.3265 | 3.3897 | 4.1727 | 3.3897 | H6 | 2.4636 | 1.0964 | 4.1727 | 3.3897 | 3.3897 | 1.7799 | 1.7799 | H7 | 2.4636 | 1.0964 | 3.3897 | 3.3897 | 4.1727 | 1.7799 | 1.7799 | H8 | 2.4636 | 1.0964 | 3.3897 | 4.1727 | 3.3897 | 1.7799 | 1.7799 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | H6 | 110.397 | Si1 | C2 | H7 | 110.397 | |
Si1 | C2 | H8 | 110.397 | C2 | Si1 | Cl3 | 110.389 | |
C2 | Si1 | Cl4 | 110.389 | C2 | Si1 | Cl5 | 110.389 | |
Cl3 | Si1 | Cl4 | 108.539 | Cl3 | Si1 | Cl5 | 108.539 | |
Cl4 | Si1 | Cl5 | 108.539 | H6 | C2 | H7 | 108.530 | |
H6 | C2 | H8 | 108.530 | H7 | C2 | H8 | 108.530 |