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 | -1707.488547 |
Energy at 298.15K | -1707.492189 |
HF Energy | -1706.941820 |
Nuclear repulsion energy | 438.836924 |
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 | 2377 | 2196 | 58.91 | |||
2 | A1 | 986 | 911 | 259.34 | |||
3 | A1 | 933 | 862 | 66.34 | |||
4 | A1 | 459 | 424 | 7.64 | |||
5 | A1 | 302 | 279 | 10.66 | |||
6 | A2 | 196 | 181 | 0.00 | |||
7 | E | 2396 | 2213 | 124.29 | |||
7 | E | 2396 | 2213 | 124.29 | |||
8 | E | 994 | 918 | 77.51 | |||
8 | E | 994 | 918 | 77.51 | |||
9 | E | 849 | 784 | 45.37 | |||
9 | E | 849 | 784 | 45.37 | |||
10 | E | 654 | 604 | 59.83 | |||
10 | E | 654 | 604 | 59.84 | |||
11 | E | 294 | 272 | 0.07 | |||
11 | E | 294 | 272 | 0.07 | |||
12 | E | 179 | 165 | 0.03 | |||
12 | E | 179 | 165 | 0.03 |
A | B | C |
---|---|---|
0.05610 | 0.05478 | 0.05478 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.874 |
C2 | 0.000 | 0.000 | -0.050 |
H3 | 0.000 | -1.408 | 2.311 |
H4 | 1.220 | 0.704 | 2.311 |
H5 | -1.220 | 0.704 | 2.311 |
Cl6 | 0.000 | 1.675 | -0.645 |
Cl7 | 1.451 | -0.838 | -0.645 |
Cl8 | -1.451 | -0.838 | -0.645 |
Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.9238 | 1.4745 | 1.4745 | 1.4745 | 3.0252 | 3.0252 | 3.0252 | C2 | 1.9238 | 2.7485 | 2.7485 | 2.7485 | 1.7780 | 1.7780 | 1.7780 | H3 | 1.4745 | 2.7485 | 2.4396 | 2.4396 | 4.2713 | 3.3414 | 3.3414 | H4 | 1.4745 | 2.7485 | 2.4396 | 2.4396 | 3.3414 | 3.3414 | 4.2713 | H5 | 1.4745 | 2.7485 | 2.4396 | 2.4396 | 3.3414 | 4.2713 | 3.3414 | Cl6 | 3.0252 | 1.7780 | 4.2713 | 3.3414 | 3.3414 | 2.9019 | 2.9019 | Cl7 | 3.0252 | 1.7780 | 3.3414 | 3.3414 | 4.2713 | 2.9019 | 2.9019 | Cl8 | 3.0252 | 1.7780 | 3.3414 | 4.2713 | 3.3414 | 2.9019 | 2.9019 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | Cl6 | 109.555 | Si1 | C2 | Cl7 | 109.555 | |
Si1 | C2 | Cl8 | 109.555 | C2 | Si1 | H3 | 107.215 | |
C2 | Si1 | H4 | 107.215 | C2 | Si1 | H5 | 107.215 | |
H3 | Si1 | H4 | 111.630 | H3 | Si1 | H5 | 111.630 | |
H4 | Si1 | H5 | 111.630 | Cl6 | C2 | Cl7 | 109.388 | |
Cl6 | C2 | Cl8 | 109.388 | Cl7 | C2 | Cl8 | 109.388 |