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 | -1707.635124 |
Energy at 298.15K | -1707.638720 |
HF Energy | -1706.948905 |
Nuclear repulsion energy | 438.665039 |
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 | 2364 | 2220 | 55.66 | |||
2 | A1 | 973 | 914 | 259.99 | |||
3 | A1 | 914 | 858 | 38.79 | |||
4 | A1 | 445 | 418 | 6.61 | |||
5 | A1 | 297 | 279 | 9.50 | |||
6 | A2 | 212 | 199 | 0.00 | |||
7 | E | 2387 | 2242 | 96.42 | |||
7 | E | 2387 | 2242 | 96.42 | |||
8 | E | 991 | 931 | 69.91 | |||
8 | E | 991 | 931 | 69.91 | |||
9 | E | 810 | 761 | 40.99 | |||
9 | E | 810 | 761 | 40.99 | |||
10 | E | 641 | 602 | 59.89 | |||
10 | E | 641 | 602 | 59.89 | |||
11 | E | 287 | 269 | 0.01 | |||
11 | E | 287 | 269 | 0.01 | |||
12 | E | 174 | 163 | 0.08 | |||
12 | E | 174 | 163 | 0.08 |
A | B | C |
---|---|---|
0.05584 | 0.05482 | 0.05482 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.869 |
C2 | 0.000 | 0.000 | -0.051 |
H3 | 0.000 | -1.403 | 2.302 |
H4 | 1.215 | 0.701 | 2.302 |
H5 | -1.215 | 0.701 | 2.302 |
Cl6 | 0.000 | 1.680 | -0.642 |
Cl7 | 1.455 | -0.840 | -0.642 |
Cl8 | -1.455 | -0.840 | -0.642 |
Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.9199 | 1.4680 | 1.4680 | 1.4680 | 3.0213 | 3.0213 | 3.0213 | C2 | 1.9199 | 2.7391 | 2.7391 | 2.7391 | 1.7806 | 1.7806 | 1.7806 | H3 | 1.4680 | 2.7391 | 2.4297 | 2.4297 | 4.2625 | 3.3318 | 3.3318 | H4 | 1.4680 | 2.7391 | 2.4297 | 2.4297 | 3.3318 | 3.3318 | 4.2625 | H5 | 1.4680 | 2.7391 | 2.4297 | 2.4297 | 3.3318 | 4.2625 | 3.3318 | Cl6 | 3.0213 | 1.7806 | 4.2625 | 3.3318 | 3.3318 | 2.9090 | 2.9090 | Cl7 | 3.0213 | 1.7806 | 3.3318 | 3.3318 | 4.2625 | 2.9090 | 2.9090 | Cl8 | 3.0213 | 1.7806 | 3.3318 | 4.2625 | 3.3318 | 2.9090 | 2.9090 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | Cl6 | 109.400 | Si1 | C2 | Cl7 | 109.400 | |
Si1 | C2 | Cl8 | 109.400 | C2 | Si1 | H3 | 107.145 | |
C2 | Si1 | H4 | 107.145 | C2 | Si1 | H5 | 107.145 | |
H3 | Si1 | H4 | 111.694 | H3 | Si1 | H5 | 111.694 | |
H4 | Si1 | H5 | 111.694 | Cl6 | C2 | Cl7 | 109.542 | |
Cl6 | C2 | Cl8 | 109.542 | Cl7 | C2 | Cl8 | 109.542 |