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 | -1708.081285 |
Energy at 298.15K | -1708.084587 |
HF Energy | -1707.185977 |
Nuclear repulsion energy | 441.310812 |
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 | 3117 | 2929 | 2.28 | |||
2 | A1 | 1312 | 1233 | 25.35 | |||
3 | A1 | 786 | 739 | 71.69 | |||
4 | A1 | 467 | 439 | 18.38 | |||
5 | A1 | 235 | 221 | 10.98 | |||
6 | A2 | 171 | 161 | 0.00 | |||
7 | E | 3226 | 3032 | 0.03 | |||
7 | E | 3226 | 3032 | 0.03 | |||
8 | E | 1480 | 1391 | 2.65 | |||
8 | E | 1480 | 1391 | 2.65 | |||
9 | E | 820 | 771 | 97.17 | |||
9 | E | 820 | 771 | 97.17 | |||
10 | E | 607 | 571 | 138.66 | |||
10 | E | 607 | 571 | 138.66 | |||
11 | E | 218 | 205 | 3.17 | |||
11 | E | 218 | 205 | 3.17 | |||
12 | E | 155 | 146 | 0.59 | |||
12 | E | 155 | 146 | 0.59 |
A | B | C |
---|---|---|
0.05890 | 0.05890 | 0.04399 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.255 |
C2 | 0.000 | 0.000 | 2.092 |
Cl3 | 0.000 | 1.903 | -0.461 |
Cl4 | 1.648 | -0.952 | -0.461 |
Cl5 | -1.648 | -0.952 | -0.461 |
H6 | 0.000 | -1.022 | 2.468 |
H7 | 0.885 | 0.511 | 2.468 |
H8 | -0.885 | 0.511 | 2.468 |
Si1 | C2 | Cl3 | Cl4 | Cl5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.8366 | 2.0339 | 2.0339 | 2.0339 | 2.4376 | 2.4376 | 2.4376 | C2 | 1.8366 | 3.1846 | 3.1846 | 3.1846 | 1.0892 | 1.0892 | 1.0892 | Cl3 | 2.0339 | 3.1846 | 3.2969 | 3.2969 | 4.1402 | 3.3622 | 3.3622 | Cl4 | 2.0339 | 3.1846 | 3.2969 | 3.2969 | 3.3622 | 3.3622 | 4.1402 | Cl5 | 2.0339 | 3.1846 | 3.2969 | 3.2969 | 3.3622 | 4.1402 | 3.3622 | H6 | 2.4376 | 1.0892 | 4.1402 | 3.3622 | 3.3622 | 1.7703 | 1.7703 | H7 | 2.4376 | 1.0892 | 3.3622 | 3.3622 | 4.1402 | 1.7703 | 1.7703 | H8 | 2.4376 | 1.0892 | 3.3622 | 4.1402 | 3.3622 | 1.7703 | 1.7703 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | H6 | 110.215 | Si1 | C2 | H7 | 110.215 | |
Si1 | C2 | H8 | 110.215 | C2 | Si1 | Cl3 | 110.629 | |
C2 | Si1 | Cl4 | 110.629 | C2 | Si1 | Cl5 | 110.629 | |
Cl3 | Si1 | Cl4 | 108.290 | Cl3 | Si1 | Cl5 | 108.290 | |
Cl4 | Si1 | Cl5 | 108.290 | H6 | C2 | H7 | 108.718 | |
H6 | C2 | H8 | 108.718 | H7 | C2 | H8 | 108.718 |