Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1707.934861 |
Energy at 298.15K | -1707.938233 |
HF Energy | -1707.248811 |
Nuclear repulsion energy | 439.302832 |
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 | 3047 | 2917 | 0.16 | |||
2 | A1 | 1366 | 1307 | 36.51 | |||
3 | A1 | 781 | 748 | 77.71 | |||
4 | A1 | 458 | 438 | 22.80 | |||
5 | A1 | 243 | 232 | 15.88 | |||
6 | A2 | 177 | 170 | 0.00 | |||
7 | E | 3135 | 3001 | 1.63 | |||
7 | E | 3135 | 3001 | 1.64 | |||
8 | E | 1482 | 1419 | 6.28 | |||
8 | E | 1482 | 1419 | 6.28 | |||
9 | E | 860 | 824 | 92.46 | |||
9 | E | 860 | 824 | 92.47 | |||
10 | E | 596 | 570 | 164.73 | |||
10 | E | 596 | 570 | 164.72 | |||
11 | E | 227 | 217 | 5.46 | |||
11 | E | 227 | 217 | 5.46 | |||
12 | E | 164 | 157 | 0.29 | |||
12 | E | 164 | 157 | 0.29 |
A | B | C |
---|---|---|
0.05838 | 0.05838 | 0.04355 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.253 |
C2 | 0.000 | 0.000 | 2.098 |
Cl3 | 0.000 | 1.913 | -0.462 |
Cl4 | 1.657 | -0.957 | -0.462 |
Cl5 | -1.657 | -0.957 | -0.462 |
H6 | 0.000 | -1.026 | 2.483 |
H7 | 0.888 | 0.513 | 2.483 |
H8 | -0.888 | 0.513 | 2.483 |
Si1 | C2 | Cl3 | Cl4 | Cl5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.8455 | 2.0423 | 2.0423 | 2.0423 | 2.4551 | 2.4551 | 2.4551 | C2 | 1.8455 | 3.1963 | 3.1963 | 3.1963 | 1.0954 | 1.0954 | 1.0954 | Cl3 | 2.0423 | 3.1963 | 3.3135 | 3.3135 | 4.1608 | 3.3803 | 3.3803 | Cl4 | 2.0423 | 3.1963 | 3.3135 | 3.3135 | 3.3803 | 3.3803 | 4.1608 | Cl5 | 2.0423 | 3.1963 | 3.3135 | 3.3135 | 3.3803 | 4.1608 | 3.3803 | H6 | 2.4551 | 1.0954 | 4.1608 | 3.3803 | 3.3803 | 1.7762 | 1.7762 | H7 | 2.4551 | 1.0954 | 3.3803 | 3.3803 | 4.1608 | 1.7762 | 1.7762 | H8 | 2.4551 | 1.0954 | 3.3803 | 4.1608 | 3.3803 | 1.7762 | 1.7762 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | H6 | 110.583 | Si1 | C2 | H7 | 110.583 | |
Si1 | C2 | H8 | 110.583 | C2 | Si1 | Cl3 | 110.494 | |
C2 | Si1 | Cl4 | 110.494 | C2 | Si1 | Cl5 | 110.494 | |
Cl3 | Si1 | Cl4 | 108.429 | Cl3 | Si1 | Cl5 | 108.429 | |
Cl4 | Si1 | Cl5 | 108.429 | H6 | C2 | H7 | 108.337 | |
H6 | C2 | H8 | 108.337 | H7 | C2 | H8 | 108.337 |