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 | -1707.625130 |
Energy at 298.15K | -1707.628566 |
HF Energy | -1706.941222 |
Nuclear repulsion energy | 435.692360 |
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 | 2281 | 2188 | ||||
2 | A1 | 940 | 902 | ||||
3 | A1 | 889 | 852 | ||||
4 | A1 | 435 | 417 | ||||
5 | A1 | 291 | 280 | ||||
6 | A2 | 191 | 183 | ||||
7 | E | 2306 | 2212 | ||||
7 | E | 2306 | 2212 | ||||
8 | E | 948 | 909 | ||||
8 | E | 947 | 909 | ||||
9 | E | 787 | 755 | ||||
9 | E | 787 | 755 | ||||
10 | E | 620 | 595 | ||||
10 | E | 620 | 594 | ||||
11 | E | 281 | 270 | ||||
11 | E | 281 | 270 | ||||
12 | E | 173 | 166 | ||||
12 | E | 173 | 166 |
A | B | C |
---|---|---|
0.05519 | 0.05407 | 0.05407 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.883 |
C2 | 0.000 | 0.000 | -0.046 |
H3 | 0.000 | -1.420 | 2.323 |
H4 | 1.229 | 0.710 | 2.323 |
H5 | -1.229 | 0.710 | 2.323 |
Cl6 | 0.000 | 1.689 | -0.648 |
Cl7 | 1.463 | -0.845 | -0.648 |
Cl8 | -1.463 | -0.845 | -0.648 |
Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.9288 | 1.4865 | 1.4865 | 1.4865 | 3.0427 | 3.0427 | 3.0427 | C2 | 1.9288 | 2.7622 | 2.7622 | 2.7622 | 1.7934 | 1.7934 | 1.7934 | H3 | 1.4865 | 2.7622 | 2.4589 | 2.4589 | 4.3006 | 3.3616 | 3.3616 | H4 | 1.4865 | 2.7622 | 2.4589 | 2.4589 | 3.3616 | 3.3616 | 4.3006 | H5 | 1.4865 | 2.7622 | 2.4589 | 2.4589 | 3.3616 | 4.3006 | 3.3616 | Cl6 | 3.0427 | 1.7934 | 4.3006 | 3.3616 | 3.3616 | 2.9260 | 2.9260 | Cl7 | 3.0427 | 1.7934 | 3.3616 | 3.3616 | 4.3006 | 2.9260 | 2.9260 | Cl8 | 3.0427 | 1.7934 | 3.3616 | 4.3006 | 3.3616 | 2.9260 | 2.9260 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | Cl6 | 109.612 | Si1 | C2 | Cl7 | 109.612 | |
Si1 | C2 | Cl8 | 109.612 | C2 | Si1 | H3 | 107.244 | |
C2 | Si1 | H4 | 107.244 | C2 | Si1 | H5 | 107.244 | |
H3 | Si1 | H4 | 111.604 | H3 | Si1 | H5 | 111.604 | |
H4 | Si1 | H5 | 111.604 | Cl6 | C2 | Cl7 | 109.330 | |
Cl6 | C2 | Cl8 | 109.330 | Cl7 | C2 | Cl8 | 109.330 |