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 | -1708.055516 |
Energy at 298.15K | -1708.058864 |
HF Energy | -1707.261174 |
Nuclear repulsion energy | 437.748832 |
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 | 3097 | 2951 | 0.00 | |||
2 | A1 | 1329 | 1266 | 28.03 | |||
3 | A1 | 776 | 740 | 78.41 | |||
4 | A1 | 459 | 437 | 22.07 | |||
5 | A1 | 238 | 226 | 14.11 | |||
6 | A2 | 183 | 174 | 0.00 | |||
7 | E | 3205 | 3054 | 0.57 | |||
7 | E | 3205 | 3054 | 0.57 | |||
8 | E | 1465 | 1396 | 4.71 | |||
8 | E | 1465 | 1396 | 4.71 | |||
9 | E | 837 | 797 | 83.51 | |||
9 | E | 837 | 797 | 83.51 | |||
10 | E | 597 | 569 | 159.02 | |||
10 | E | 597 | 569 | 159.02 | |||
11 | E | 222 | 211 | 4.73 | |||
11 | E | 222 | 211 | 4.73 | |||
12 | E | 160 | 152 | 0.41 | |||
12 | E | 160 | 152 | 0.41 |
A | B | C |
---|---|---|
0.05801 | 0.05801 | 0.04309 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.252 |
C2 | 0.000 | 0.000 | 2.100 |
Cl3 | 0.000 | 1.923 | -0.462 |
Cl4 | 1.666 | -0.962 | -0.462 |
Cl5 | -1.666 | -0.962 | -0.462 |
H6 | 0.000 | -1.023 | 2.472 |
H7 | 0.886 | 0.511 | 2.472 |
H8 | -0.886 | 0.511 | 2.472 |
Si1 | C2 | Cl3 | Cl4 | Cl5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.8476 | 2.0515 | 2.0515 | 2.0515 | 2.4437 | 2.4437 | 2.4437 | C2 | 1.8476 | 3.2032 | 3.2032 | 3.2032 | 1.0884 | 1.0884 | 1.0884 | Cl3 | 2.0515 | 3.2032 | 3.3311 | 3.3311 | 4.1575 | 3.3738 | 3.3738 | Cl4 | 2.0515 | 3.2032 | 3.3311 | 3.3311 | 3.3738 | 3.3738 | 4.1575 | Cl5 | 2.0515 | 3.2032 | 3.3311 | 3.3311 | 3.3738 | 4.1575 | 3.3738 | H6 | 2.4437 | 1.0884 | 4.1575 | 3.3738 | 3.3738 | 1.7719 | 1.7719 | H7 | 2.4437 | 1.0884 | 3.3738 | 3.3738 | 4.1575 | 1.7719 | 1.7719 | H8 | 2.4437 | 1.0884 | 3.3738 | 4.1575 | 3.3738 | 1.7719 | 1.7719 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | H6 | 109.970 | Si1 | C2 | H7 | 109.970 | |
Si1 | C2 | H8 | 109.970 | C2 | Si1 | Cl3 | 110.369 | |
C2 | Si1 | Cl4 | 110.369 | C2 | Si1 | Cl5 | 110.369 | |
Cl3 | Si1 | Cl4 | 108.559 | Cl3 | Si1 | Cl5 | 108.559 | |
Cl4 | Si1 | Cl5 | 108.559 | H6 | C2 | H7 | 108.968 | |
H6 | C2 | H8 | 108.968 | H7 | C2 | H8 | 108.968 |