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 |
---|
hartrees | |
---|---|
Energy at 0K | |
Energy at 298.15K | 0.308290 |
HF Energy | 0.308290 |
Nuclear repulsion energy | 23.802280 |
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 | 2024 | 2150 | 0.47 | |||
2 | A1 | 816 | 867 | 100.50 | |||
3 | B2 | 250 | 265 | 7.00 |
A | B | C |
---|---|---|
1.81019 | 0.42134 | 0.34178 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.812 |
C2 | 0.000 | 0.623 | -0.948 |
C3 | 0.000 | -0.623 | -0.948 |
Si1 | C2 | C3 | |
---|---|---|---|
Si1 | 1.8669 | 1.8669 | C2 | 1.8669 | 1.2458 | C3 | 1.8669 | 1.2458 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C2 | Si1 | C3 | 38.983 |