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 | -329.305146 |
Energy at 298.15K | -329.308429 |
HF Energy | -329.047849 |
Nuclear repulsion energy | 51.347366 |
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 | 3236 | 3039 | 0.15 | |||
2 | A1 | 2379 | 2235 | 44.58 | |||
3 | A1 | 1444 | 1356 | 4.63 | |||
4 | A1 | 1014 | 953 | 59.08 | |||
5 | A1 | 960 | 902 | 11.99 | |||
6 | A2 | 748 | 702 | 0.00 | |||
7 | B1 | 775 | 728 | 49.75 | |||
8 | B1 | 460 | 432 | 37.88 | |||
9 | B2 | 3340 | 3137 | 0.14 | |||
10 | B2 | 2403 | 2257 | 120.24 | |||
11 | B2 | 860 | 808 | 82.95 | |||
12 | B2 | 479 | 450 | 6.29 |
A | B | C |
---|---|---|
3.53539 | 0.49029 | 0.43058 |
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 | 0.553 |
H3 | 0.000 | 0.918 | -1.732 |
H4 | 0.000 | -0.918 | -1.732 |
H5 | 0.000 | 1.234 | 1.343 |
H6 | 0.000 | -1.234 | 1.343 |
C1 | Si2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.7135 | 1.0812 | 1.0812 | 2.7910 | 2.7910 | Si2 | 1.7135 | 2.4624 | 2.4624 | 1.4652 | 1.4652 | H3 | 1.0812 | 2.4624 | 1.8357 | 3.0909 | 3.7530 | H4 | 1.0812 | 2.4624 | 1.8357 | 3.7530 | 3.0909 | H5 | 2.7910 | 1.4652 | 3.0909 | 3.7530 | 2.4684 | H6 | 2.7910 | 1.4652 | 3.7530 | 3.0909 | 2.4684 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | Si2 | H5 | 122.616 | C1 | Si2 | H6 | 122.616 | |
Si2 | C1 | H3 | 121.906 | Si2 | C1 | H4 | 121.906 | |
H3 | C1 | H4 | 116.187 | H5 | Si2 | H6 | 114.769 |