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 | -1707.735715 |
Energy at 298.15K | -1707.739167 |
HF Energy | -1707.026664 |
Nuclear repulsion energy | 434.106236 |
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 | 2271 | 2152 | 43.27 | |||
2 | A1 | 939 | 890 | 206.79 | |||
3 | A1 | 891 | 844 | 69.73 | |||
4 | A1 | 433 | 410 | 8.14 | |||
5 | A1 | 286 | 271 | 9.86 | |||
6 | A2 | 197 | 187 | 0.00 | |||
7 | E | 2291 | 2170 | 77.63 | |||
7 | E | 2291 | 2170 | 77.63 | |||
8 | E | 949 | 899 | 63.28 | |||
8 | E | 949 | 899 | 63.28 | |||
9 | E | 792 | 750 | 42.10 | |||
9 | E | 792 | 750 | 42.10 | |||
10 | E | 620 | 587 | 56.94 | |||
10 | E | 620 | 587 | 56.94 | |||
11 | E | 276 | 261 | 0.00 | |||
11 | E | 276 | 261 | 0.00 | |||
12 | E | 166 | 157 | 0.03 | |||
12 | E | 166 | 157 | 0.03 |
A | B | C |
---|---|---|
0.05480 | 0.05364 | 0.05364 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.891 |
C2 | 0.000 | 0.000 | -0.048 |
H3 | 0.000 | -1.417 | 2.337 |
H4 | 1.227 | 0.708 | 2.337 |
H5 | -1.227 | 0.708 | 2.337 |
Cl6 | 0.000 | 1.696 | -0.651 |
Cl7 | 1.468 | -0.848 | -0.651 |
Cl8 | -1.468 | -0.848 | -0.651 |
Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.9388 | 1.4853 | 1.4853 | 1.4853 | 3.0550 | 3.0550 | 3.0550 | C2 | 1.9388 | 2.7741 | 2.7741 | 2.7741 | 1.7994 | 1.7994 | 1.7994 | H3 | 1.4853 | 2.7741 | 2.4537 | 2.4537 | 4.3141 | 3.3772 | 3.3772 | H4 | 1.4853 | 2.7741 | 2.4537 | 2.4537 | 3.3772 | 3.3772 | 4.3141 | H5 | 1.4853 | 2.7741 | 2.4537 | 2.4537 | 3.3772 | 4.3141 | 3.3772 | Cl6 | 3.0550 | 1.7994 | 4.3141 | 3.3772 | 3.3772 | 2.9367 | 2.9367 | Cl7 | 3.0550 | 1.7994 | 3.3772 | 3.3772 | 4.3141 | 2.9367 | 2.9367 | Cl8 | 3.0550 | 1.7994 | 3.3772 | 4.3141 | 3.3772 | 2.9367 | 2.9367 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | Cl6 | 109.562 | Si1 | C2 | Cl7 | 109.562 | |
Si1 | C2 | Cl8 | 109.562 | C2 | Si1 | H3 | 107.484 | |
C2 | Si1 | H4 | 107.484 | C2 | Si1 | H5 | 107.484 | |
H3 | Si1 | H4 | 111.383 | H3 | Si1 | H5 | 111.383 | |
H4 | Si1 | H5 | 111.383 | Cl6 | C2 | Cl7 | 109.380 | |
Cl6 | C2 | Cl8 | 109.380 | Cl7 | C2 | Cl8 | 109.380 |