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 | -1699.149576 |
Energy at 298.15K | -1699.152588 |
HF Energy | -1698.837071 |
Nuclear repulsion energy | 416.000716 |
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 | 2962 | 0.21 | |||
2 | A1 | 1409 | 1370 | 16.58 | |||
3 | A1 | 758 | 737 | 61.11 | |||
4 | A1 | 382 | 371 | 22.19 | |||
5 | A1 | 202 | 197 | 25.05 | |||
6 | A2 | 167 | 162 | 0.00 | |||
7 | E | 3133 | 3046 | 0.03 | |||
7 | E | 3133 | 3046 | 0.03 | |||
8 | E | 1524 | 1481 | 6.84 | |||
8 | E | 1524 | 1481 | 6.84 | |||
9 | E | 927 | 902 | 82.74 | |||
9 | E | 927 | 902 | 82.74 | |||
10 | E | 514 | 500 | 122.22 | |||
10 | E | 514 | 500 | 122.22 | |||
11 | E | 199 | 193 | 8.41 | |||
11 | E | 199 | 193 | 8.41 | |||
12 | E | 144 | 140 | 1.35 | |||
12 | E | 144 | 140 | 1.35 |
A | B | C |
---|---|---|
0.05249 | 0.05249 | 0.03846 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.279 |
C2 | 0.000 | 0.000 | 2.170 |
Cl3 | 0.000 | 2.037 | -0.481 |
Cl4 | 1.764 | -1.018 | -0.481 |
Cl5 | -1.764 | -1.018 | -0.481 |
H6 | 0.000 | -1.033 | 2.542 |
H7 | 0.895 | 0.517 | 2.542 |
H8 | -0.895 | 0.517 | 2.542 |
Si1 | C2 | Cl3 | Cl4 | Cl5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.8912 | 2.1738 | 2.1738 | 2.1738 | 2.4878 | 2.4878 | 2.4878 | C2 | 1.8912 | 3.3432 | 3.3432 | 3.3432 | 1.0982 | 1.0982 | 1.0982 | Cl3 | 2.1738 | 3.3432 | 3.5274 | 3.5274 | 4.3085 | 3.5000 | 3.5000 | Cl4 | 2.1738 | 3.3432 | 3.5274 | 3.5274 | 3.5000 | 3.5000 | 4.3085 | Cl5 | 2.1738 | 3.3432 | 3.5274 | 3.5274 | 3.5000 | 4.3085 | 3.5000 | H6 | 2.4878 | 1.0982 | 4.3085 | 3.5000 | 3.5000 | 1.7898 | 1.7898 | H7 | 2.4878 | 1.0982 | 3.5000 | 3.5000 | 4.3085 | 1.7898 | 1.7898 | H8 | 2.4878 | 1.0982 | 3.5000 | 4.3085 | 3.5000 | 1.7898 | 1.7898 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | H6 | 109.789 | Si1 | C2 | H7 | 109.789 | |
Si1 | C2 | H8 | 109.789 | C2 | Si1 | Cl3 | 110.467 | |
C2 | Si1 | Cl4 | 110.467 | C2 | Si1 | Cl5 | 110.467 | |
Cl3 | Si1 | Cl4 | 108.458 | Cl3 | Si1 | Cl5 | 108.458 | |
Cl4 | Si1 | Cl5 | 108.458 | H6 | C2 | H7 | 109.152 | |
H6 | C2 | H8 | 109.152 | H7 | C2 | H8 | 109.152 |