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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -329.411093 |
Energy at 298.15K | -329.406506 |
HF Energy | -329.037147 |
Nuclear repulsion energy | 51.703300 |
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 | 3318 | 3318 | 3.86 | |||
2 | A1 | 2432 | 2432 | 63.37 | |||
3 | A1 | 1544 | 1544 | 6.47 | |||
4 | A1 | 1072 | 1072 | 27.44 | |||
5 | A1 | 1016 | 1016 | 35.65 | |||
6 | A2 | 786 | 786 | 0.00 | |||
7 | B1 | 892 | 892 | 42.19 | |||
8 | B1 | 546 | 546 | 40.17 | |||
9 | B2 | 3405 | 3405 | 1.11 | |||
10 | B2 | 2441 | 2441 | 173.47 | |||
11 | B2 | 903 | 903 | 101.59 | |||
12 | B2 | 513 | 513 | 9.53 |
A | B | C |
---|---|---|
3.47767 | 0.48777 | 0.42777 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.147 |
Si2 | 0.000 | 0.000 | 0.546 |
H3 | 0.000 | 0.910 | -1.727 |
H4 | 0.000 | -0.910 | -1.727 |
H5 | 0.000 | 1.231 | 1.344 |
H6 | 0.000 | -1.231 | 1.344 |
C1 | Si2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.6935 | 1.0786 | 1.0786 | 2.7786 | 2.7786 | Si2 | 1.6935 | 2.4484 | 2.4484 | 1.4670 | 1.4670 | H3 | 1.0786 | 2.4484 | 1.8192 | 3.0873 | 3.7432 | H4 | 1.0786 | 2.4484 | 1.8192 | 3.7432 | 3.0873 | H5 | 2.7786 | 1.4670 | 3.0873 | 3.7432 | 2.4629 | H6 | 2.7786 | 1.4670 | 3.7432 | 3.0873 | 2.4629 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | Si2 | H5 | 122.920 | C1 | Si2 | H6 | 122.920 | |
Si2 | C1 | H3 | 122.509 | Si2 | C1 | H4 | 122.509 | |
H3 | C1 | H4 | 114.983 | H5 | Si2 | H6 | 114.159 |