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 | -1707.932116 |
Energy at 298.15K | -1707.935523 |
HF Energy | -1707.048027 |
Nuclear repulsion energy | 435.176089 |
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 | 2277 | 2177 | ||||
2 | A1 | 941 | 899 | ||||
3 | A1 | 894 | 855 | ||||
4 | A1 | 429 | 410 | ||||
5 | A1 | 280 | 268 | ||||
6 | A2 | 192 | 183 | ||||
7 | E | 2300 | 2198 | ||||
7 | E | 2299 | 2198 | ||||
8 | E | 947 | 905 | ||||
8 | E | 946 | 905 | ||||
9 | E | 781 | 747 | ||||
9 | E | 781 | 747 | ||||
10 | E | 622 | 595 | ||||
10 | E | 622 | 594 | ||||
11 | E | 275 | 263 | ||||
11 | E | 275 | 263 | ||||
12 | E | 160 | 153 | ||||
12 | E | 159 | 152 |
A | B | C |
---|---|---|
0.05466 | 0.05411 | 0.05411 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.874 |
C2 | 0.000 | 0.000 | -0.049 |
H3 | 0.000 | -1.411 | 2.308 |
H4 | 1.222 | 0.705 | 2.308 |
H5 | -1.222 | 0.705 | 2.308 |
Cl6 | 0.000 | 1.698 | -0.644 |
Cl7 | 1.470 | -0.849 | -0.644 |
Cl8 | -1.470 | -0.849 | -0.644 |
Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.9224 | 1.4761 | 1.4761 | 1.4761 | 3.0368 | 3.0368 | 3.0368 | C2 | 1.9224 | 2.7464 | 2.7464 | 2.7464 | 1.7991 | 1.7991 | 1.7991 | H3 | 1.4761 | 2.7464 | 2.4438 | 2.4438 | 4.2868 | 3.3453 | 3.3453 | H4 | 1.4761 | 2.7464 | 2.4438 | 2.4438 | 3.3453 | 3.3453 | 4.2868 | H5 | 1.4761 | 2.7464 | 2.4438 | 2.4438 | 3.3453 | 4.2868 | 3.3453 | Cl6 | 3.0368 | 1.7991 | 4.2868 | 3.3453 | 3.3453 | 2.9405 | 2.9405 | Cl7 | 3.0368 | 1.7991 | 3.3453 | 3.3453 | 4.2868 | 2.9405 | 2.9405 | Cl8 | 3.0368 | 1.7991 | 3.3453 | 4.2868 | 3.3453 | 2.9405 | 2.9405 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | Cl6 | 109.330 | Si1 | C2 | Cl7 | 109.330 | |
Si1 | C2 | Cl8 | 109.330 | C2 | Si1 | H3 | 107.095 | |
C2 | Si1 | H4 | 107.095 | C2 | Si1 | H5 | 107.095 | |
H3 | Si1 | H4 | 111.739 | H3 | Si1 | H5 | 111.739 | |
H4 | Si1 | H5 | 111.739 | Cl6 | C2 | Cl7 | 109.612 | |
Cl6 | C2 | Cl8 | 109.612 | Cl7 | C2 | Cl8 | 109.612 |