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 | -1707.859835 |
Energy at 298.15K | -1707.863231 |
HF Energy | -1707.038250 |
Nuclear repulsion energy | 433.122241 |
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 | 2269 | 2213 | ||||
2 | A1 | 928 | 905 | ||||
3 | A1 | 874 | 853 | ||||
4 | A1 | 420 | 410 | ||||
5 | A1 | 282 | 275 | ||||
6 | A2 | 211 | 206 | ||||
7 | E | 2294 | 2237 | ||||
7 | E | 2293 | 2237 | ||||
8 | E | 942 | 918 | ||||
8 | E | 941 | 918 | ||||
9 | E | 752 | 733 | ||||
9 | E | 751 | 733 | ||||
10 | E | 608 | 593 | ||||
10 | E | 608 | 593 | ||||
11 | E | 270 | 263 | ||||
11 | E | 270 | 263 | ||||
12 | E | 165 | 161 | ||||
12 | E | 165 | 161 |
A | B | C |
---|---|---|
0.05436 | 0.05350 | 0.05350 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.890 |
C2 | 0.000 | 0.000 | -0.043 |
H3 | 0.000 | -1.421 | 2.320 |
H4 | 1.231 | 0.711 | 2.320 |
H5 | -1.231 | 0.711 | 2.320 |
Cl6 | 0.000 | 1.702 | -0.650 |
Cl7 | 1.474 | -0.851 | -0.650 |
Cl8 | -1.474 | -0.851 | -0.650 |
Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.9325 | 1.4849 | 1.4849 | 1.4849 | 3.0579 | 3.0579 | 3.0579 | C2 | 1.9325 | 2.7574 | 2.7574 | 2.7574 | 1.8075 | 1.8075 | 1.8075 | H3 | 1.4849 | 2.7574 | 2.4614 | 2.4614 | 4.3106 | 3.3651 | 3.3651 | H4 | 1.4849 | 2.7574 | 2.4614 | 2.4614 | 3.3651 | 3.3651 | 4.3106 | H5 | 1.4849 | 2.7574 | 2.4614 | 2.4614 | 3.3651 | 4.3106 | 3.3651 | Cl6 | 3.0579 | 1.8075 | 4.3106 | 3.3651 | 3.3651 | 2.9485 | 2.9485 | Cl7 | 3.0579 | 1.8075 | 3.3651 | 3.3651 | 4.3106 | 2.9485 | 2.9485 | Cl8 | 3.0579 | 1.8075 | 3.3651 | 4.3106 | 3.3651 | 2.9485 | 2.9485 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | Cl6 | 109.647 | Si1 | C2 | Cl7 | 109.647 | |
Si1 | C2 | Cl8 | 109.647 | C2 | Si1 | H3 | 106.855 | |
C2 | Si1 | H4 | 106.855 | C2 | Si1 | H5 | 106.855 | |
H3 | Si1 | H4 | 111.956 | H3 | Si1 | H5 | 111.956 | |
H4 | Si1 | H5 | 111.956 | Cl6 | C2 | Cl7 | 109.295 | |
Cl6 | C2 | Cl8 | 109.295 | Cl7 | C2 | Cl8 | 109.294 |