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All results from a given calculation for SiH2(CH3)2 (dimethylsilane)

using model chemistry: CCD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/3-21G*
 hartrees
Energy at 0K-367.767228
Energy at 298.15K-367.775260
Nuclear repulsion energy113.090150
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCD/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3088 2954 16.91      
2 A1 3014 2883 4.52      
3 A1 2273 2174 105.49      
4 A1 1549 1482 3.30      
5 A1 1402 1341 14.38      
6 A1 999 956 130.35      
7 A1 934 893 23.49      
8 A1 667 638 3.98      
9 A1 211 202 0.74      
10 A2 3083 2949 0.00      
11 A2 1541 1474 0.00      
12 A2 943 902 0.00      
13 A2 628 600 0.00      
14 A2 159 152 0.00      
15 B1 3084 2950 27.79      
16 B1 2274 2175 149.88      
17 B1 1552 1485 9.67      
18 B1 954 913 87.34      
19 B1 480 459 12.71      
20 B1 172 165 0.01      
21 B2 3088 2953 8.64      
22 B2 3015 2884 7.28      
23 B2 1543 1476 2.03      
24 B2 1398 1337 32.32      
25 B2 974 932 246.16      
26 B2 742 710 13.15      
27 B2 693 663 16.82      

Unscaled Zero Point Vibrational Energy (zpe) 20229.3 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 19349.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCD/3-21G*
ABC
0.55124 0.19278 0.15934

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.552
H2 -1.203 0.000 1.436
H3 1.203 0.000 1.436
C4 0.000 1.564 -0.515
C5 0.000 -1.564 -0.515
H6 0.000 2.470 0.111
H7 0.000 -2.470 0.111
H8 0.890 1.598 -1.162
H9 -0.890 1.598 -1.162
H10 -0.890 -1.598 -1.162
H11 0.890 -1.598 -1.162

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.49291.49291.89341.89342.50952.50952.50712.50712.50712.5071
H21.49292.40692.77462.77463.05073.05073.69943.06593.06593.6994
H31.49292.40692.77462.77463.05073.05073.06593.69943.69943.0659
C41.89342.77462.77463.12861.10084.08281.10131.10133.34893.3489
C51.89342.77462.77463.12864.08281.10083.34893.34891.10131.1013
H62.50953.05073.05071.10084.08284.94071.78091.78094.35514.3551
H72.50953.05073.05074.08281.10084.94074.35514.35511.78091.7809
H82.50713.69943.06591.10133.34891.78094.35511.78093.65953.1970
H92.50713.06593.69941.10133.34891.78094.35511.78093.19703.6595
H102.50713.06593.69943.34891.10134.35511.78093.65953.19701.7809
H112.50713.69943.06593.34891.10134.35511.78093.19703.65951.7809

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.106 Si1 C4 H8 110.899
Si1 C4 H9 110.899 Si1 C5 H7 111.106
Si1 C5 H10 110.899 Si1 C5 H11 110.899
H2 Si1 H3 107.433 H2 Si1 C4 109.476
H2 Si1 C5 109.476 H3 Si1 C4 109.476
H3 Si1 C5 109.476 C4 Si1 C5 111.417
H6 C4 H8 107.947 H6 C4 H9 107.947
H7 C5 H10 107.947 H7 C5 H11 107.947
H8 C4 H9 107.907 H10 C5 H11 107.907
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability