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 | -1707.828933 |
Energy at 298.15K | -1707.832419 |
HF Energy | -1707.038688 |
Nuclear repulsion energy | 434.661511 |
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 | 2274 | 2274 | 44.63 | |||
2 | A1 | 938 | 938 | 195.68 | |||
3 | A1 | 889 | 889 | 60.80 | |||
4 | A1 | 434 | 434 | 7.46 | |||
5 | A1 | 286 | 286 | 8.78 | |||
6 | A2 | 210 | 210 | 0.00 | |||
7 | E | 2296 | 2296 | 72.25 | |||
7 | E | 2296 | 2296 | 72.25 | |||
8 | E | 947 | 947 | 55.84 | |||
8 | E | 947 | 947 | 55.84 | |||
9 | E | 784 | 784 | 36.76 | |||
9 | E | 784 | 784 | 36.76 | |||
10 | E | 620 | 620 | 51.90 | |||
10 | E | 620 | 620 | 51.90 | |||
11 | E | 276 | 276 | 0.01 | |||
11 | E | 276 | 276 | 0.01 | |||
12 | E | 168 | 168 | 0.10 | |||
12 | E | 168 | 168 | 0.10 |
A | B | C |
---|---|---|
0.05486 | 0.05383 | 0.05383 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.887 |
C2 | 0.000 | 0.000 | -0.045 |
H3 | 0.000 | -1.420 | 2.318 |
H4 | 1.230 | 0.710 | 2.318 |
H5 | -1.230 | 0.710 | 2.318 |
Cl6 | 0.000 | 1.694 | -0.649 |
Cl7 | 1.467 | -0.847 | -0.649 |
Cl8 | -1.467 | -0.847 | -0.649 |
Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.9320 | 1.4839 | 1.4839 | 1.4839 | 3.0499 | 3.0499 | 3.0499 | C2 | 1.9320 | 2.7570 | 2.7570 | 2.7570 | 1.7988 | 1.7988 | 1.7988 | H3 | 1.4839 | 2.7570 | 2.4593 | 2.4593 | 4.3015 | 3.3593 | 3.3593 | H4 | 1.4839 | 2.7570 | 2.4593 | 2.4593 | 3.3593 | 3.3593 | 4.3015 | H5 | 1.4839 | 2.7570 | 2.4593 | 2.4593 | 3.3593 | 4.3015 | 3.3593 | Cl6 | 3.0499 | 1.7988 | 4.3015 | 3.3593 | 3.3593 | 2.9348 | 2.9348 | Cl7 | 3.0499 | 1.7988 | 3.3593 | 3.3593 | 4.3015 | 2.9348 | 2.9348 | Cl8 | 3.0499 | 1.7988 | 3.3593 | 4.3015 | 3.3593 | 2.9348 | 2.9348 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | Cl6 | 109.615 | Si1 | C2 | Cl7 | 109.615 | |
Si1 | C2 | Cl8 | 109.615 | C2 | Si1 | H3 | 106.893 | |
C2 | Si1 | H4 | 106.893 | C2 | Si1 | H5 | 106.893 | |
H3 | Si1 | H4 | 111.921 | H3 | Si1 | H5 | 111.921 | |
H4 | Si1 | H5 | 111.921 | Cl6 | C2 | Cl7 | 109.327 | |
Cl6 | C2 | Cl8 | 109.327 | Cl7 | C2 | Cl8 | 109.327 |