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 | C3 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -330.620560 |
Energy at 298.15K | -330.626519 |
Nuclear repulsion energy | 62.725200 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3137 | 2993 | 12.16 | |||
2 | A' | 3055 | 2914 | 7.13 | |||
3 | A' | 2285 | 2180 | 68.08 | |||
4 | A' | 2283 | 2178 | 150.02 | |||
5 | A' | 1481 | 1413 | 3.20 | |||
6 | A' | 1331 | 1270 | 14.98 | |||
7 | A' | 994 | 949 | 70.08 | |||
8 | A' | 980 | 935 | 278.93 | |||
9 | A' | 908 | 866 | 60.71 | |||
10 | A' | 712 | 679 | 9.77 | |||
11 | A' | 523 | 499 | 14.02 | |||
12 | A" | 3137 | 2993 | 12.16 | |||
13 | A" | 2283 | 2178 | 150.03 | |||
14 | A" | 1481 | 1413 | 3.20 | |||
15 | A" | 994 | 949 | 70.08 | |||
16 | A" | 908 | 866 | 60.71 | |||
17 | A" | 523 | 499 | 14.02 | |||
18 | A" | 192 | 183 | 0.00 |
A | B | C |
---|---|---|
1.87730 | 0.36264 | 0.36264 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | -1.244 | 0.000 |
Si2 | 0.000 | 0.637 | 0.000 |
H3 | 1.023 | -1.636 | 0.000 |
H4 | -0.512 | -1.636 | 0.886 |
H5 | -0.512 | -1.636 | -0.886 |
H6 | -1.387 | 1.153 | 0.000 |
H7 | 0.693 | 1.153 | 1.201 |
H8 | 0.693 | 1.153 | -1.201 |
C1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.8811 | 1.0958 | 1.0958 | 1.0958 | 2.7695 | 2.7695 | 2.7695 | Si2 | 1.8811 | 2.4928 | 2.4928 | 2.4928 | 1.4797 | 1.4797 | 1.4797 | H3 | 1.0958 | 2.4928 | 1.7723 | 1.7723 | 3.6863 | 3.0548 | 3.0548 | H4 | 1.0958 | 2.4928 | 1.7723 | 1.7723 | 3.0548 | 3.0548 | 3.6863 | H5 | 1.0958 | 2.4928 | 1.7723 | 1.7723 | 3.0548 | 3.6863 | 3.0548 | H6 | 2.7695 | 1.4797 | 3.6863 | 3.0548 | 3.0548 | 2.4019 | 2.4019 | H7 | 2.7695 | 1.4797 | 3.0548 | 3.0548 | 3.6863 | 2.4019 | 2.4019 | H8 | 2.7695 | 1.4797 | 3.0548 | 3.6863 | 3.0548 | 2.4019 | 2.4019 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | Si2 | H6 | 110.418 | C1 | Si2 | H7 | 110.418 | |
C1 | Si2 | H8 | 110.418 | Si2 | C1 | H3 | 110.965 | |
Si2 | C1 | H4 | 110.965 | Si2 | C1 | H5 | 110.965 | |
H3 | C1 | H4 | 107.937 | H3 | C1 | H5 | 107.937 | |
H4 | C1 | H5 | 107.937 | H6 | Si2 | H7 | 108.508 | |
H6 | Si2 | H8 | 108.508 | H7 | Si2 | H8 | 108.508 |