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 | -1707.603392 |
Energy at 298.15K | -1707.606896 |
HF Energy | -1706.941473 |
Nuclear repulsion energy | 436.853358 |
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 | 2294 | 2166 | 50.80 | |||
2 | A1 | 948 | 895 | 184.06 | |||
3 | A1 | 899 | 849 | 88.29 | |||
4 | A1 | 444 | 420 | 6.91 | |||
5 | A1 | 295 | 278 | 9.74 | |||
6 | A2 | 193 | 182 | 0.00 | |||
7 | E | 2317 | 2188 | 101.93 | |||
7 | E | 2317 | 2188 | 101.93 | |||
8 | E | 954 | 901 | 63.07 | |||
8 | E | 954 | 901 | 63.07 | |||
9 | E | 812 | 767 | 43.62 | |||
9 | E | 812 | 767 | 43.62 | |||
10 | E | 629 | 594 | 53.80 | |||
10 | E | 629 | 594 | 53.80 | |||
11 | E | 286 | 270 | 0.05 | |||
11 | E | 286 | 270 | 0.05 | |||
12 | E | 175 | 165 | 0.03 | |||
12 | E | 175 | 165 | 0.03 |
A | B | C |
---|---|---|
0.05555 | 0.05433 | 0.05433 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.880 |
C2 | 0.000 | 0.000 | -0.048 |
H3 | 0.000 | -1.418 | 2.320 |
H4 | 1.228 | 0.709 | 2.320 |
H5 | -1.228 | 0.709 | 2.320 |
Cl6 | 0.000 | 1.684 | -0.647 |
Cl7 | 1.458 | -0.842 | -0.647 |
Cl8 | -1.458 | -0.842 | -0.647 |
Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.9276 | 1.4849 | 1.4849 | 1.4849 | 3.0365 | 3.0365 | 3.0365 | C2 | 1.9276 | 2.7595 | 2.7595 | 2.7595 | 1.7872 | 1.7872 | 1.7872 | H3 | 1.4849 | 2.7595 | 2.4567 | 2.4567 | 4.2922 | 3.3554 | 3.3554 | H4 | 1.4849 | 2.7595 | 2.4567 | 2.4567 | 3.3554 | 3.3554 | 4.2922 | H5 | 1.4849 | 2.7595 | 2.4567 | 2.4567 | 3.3554 | 4.2922 | 3.3554 | Cl6 | 3.0365 | 1.7872 | 4.2922 | 3.3554 | 3.3554 | 2.9163 | 2.9163 | Cl7 | 3.0365 | 1.7872 | 3.3554 | 3.3554 | 4.2922 | 2.9163 | 2.9163 | Cl8 | 3.0365 | 1.7872 | 3.3554 | 4.2922 | 3.3554 | 2.9163 | 2.9163 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | Cl6 | 109.596 | Si1 | C2 | Cl7 | 109.596 | |
Si1 | C2 | Cl8 | 109.596 | C2 | Si1 | H3 | 107.216 | |
C2 | Si1 | H4 | 107.216 | C2 | Si1 | H5 | 107.216 | |
H3 | Si1 | H4 | 111.629 | H3 | Si1 | H5 | 111.629 | |
H4 | Si1 | H5 | 111.629 | Cl6 | C2 | Cl7 | 109.347 | |
Cl6 | C2 | Cl8 | 109.347 | Cl7 | C2 | Cl8 | 109.347 |