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 | -329.954506 |
Energy at 298.15K | -329.957737 |
HF Energy | -329.954506 |
Nuclear repulsion energy | 51.380254 |
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 | 3158 | 3048 | 0.79 | |||
2 | A1 | 2280 | 2200 | 29.79 | |||
3 | A1 | 1405 | 1356 | 3.77 | |||
4 | A1 | 997 | 962 | 15.98 | |||
5 | A1 | 936 | 903 | 28.06 | |||
6 | A2 | 741 | 715 | 0.00 | |||
7 | B1 | 792 | 765 | 35.64 | |||
8 | B1 | 429 | 414 | 14.60 | |||
9 | B2 | 3248 | 3134 | 0.30 | |||
10 | B2 | 2300 | 2220 | 83.01 | |||
11 | B2 | 828 | 799 | 62.50 | |||
12 | B2 | 465 | 449 | 4.48 |
A | B | C |
---|---|---|
3.51021 | 0.49304 | 0.43232 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.089 |
Si2 | 0.000 | 0.000 | 0.528 |
H3 | 0.000 | 0.902 | -1.639 |
H4 | 0.000 | -0.902 | -1.639 |
H5 | 0.000 | 1.301 | 1.208 |
H6 | 0.000 | -1.301 | 1.208 |
C1 | Si2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.6176 | 1.0564 | 1.0564 | 2.6402 | 2.6402 | Si2 | 1.6176 | 2.3474 | 2.3474 | 1.4676 | 1.4676 | H3 | 1.0564 | 2.3474 | 1.8046 | 2.8747 | 3.5998 | H4 | 1.0564 | 2.3474 | 1.8046 | 3.5998 | 2.8747 | H5 | 2.6402 | 1.4676 | 2.8747 | 3.5998 | 2.6012 | H6 | 2.6402 | 1.4676 | 3.5998 | 2.8747 | 2.6012 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | Si2 | H5 | 117.600 | C1 | Si2 | H6 | 117.600 | |
Si2 | C1 | H3 | 121.337 | Si2 | C1 | H4 | 121.337 | |
H3 | C1 | H4 | 117.326 | H5 | Si2 | H6 | 124.799 |