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 | -329.320943 |
Energy at 298.15K | -329.324177 |
HF Energy | -329.064933 |
Nuclear repulsion energy | 51.139696 |
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 | 3144 | 3010 | 1.70 | |||
2 | A1 | 2252 | 2156 | 32.66 | |||
3 | A1 | 1441 | 1379 | 6.47 | |||
4 | A1 | 988 | 946 | 14.77 | |||
5 | A1 | 934 | 895 | 35.75 | |||
6 | A2 | 730 | 699 | 0.00 | |||
7 | B1 | 782 | 748 | 53.24 | |||
8 | B1 | 415 | 397 | 26.15 | |||
9 | B2 | 3233 | 3095 | 1.65 | |||
10 | B2 | 2270 | 2173 | 88.65 | |||
11 | B2 | 854 | 817 | 75.37 | |||
12 | B2 | 489 | 468 | 7.62 |
A | B | C |
---|---|---|
3.48030 | 0.48799 | 0.42798 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.161 |
Si2 | 0.000 | 0.000 | 0.554 |
H3 | 0.000 | 0.919 | -1.744 |
H4 | 0.000 | -0.919 | -1.744 |
H5 | 0.000 | 1.249 | 1.349 |
H6 | 0.000 | -1.249 | 1.349 |
C1 | Si2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.7151 | 1.0879 | 1.0879 | 2.8030 | 2.8030 | Si2 | 1.7151 | 2.4747 | 2.4747 | 1.4800 | 1.4800 | H3 | 1.0879 | 2.4747 | 1.8374 | 3.1099 | 3.7762 | H4 | 1.0879 | 2.4747 | 1.8374 | 3.7762 | 3.1099 | H5 | 2.8030 | 1.4800 | 3.1099 | 3.7762 | 2.4973 | H6 | 2.8030 | 1.4800 | 3.7762 | 3.1099 | 2.4973 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | Si2 | H5 | 122.468 | C1 | Si2 | H6 | 122.468 | |
Si2 | C1 | H3 | 122.389 | Si2 | C1 | H4 | 122.389 | |
H3 | C1 | H4 | 115.221 | H5 | Si2 | H6 | 115.064 |