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

using model chemistry: CCD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-369.781762
Energy at 298.15K-369.789711
Nuclear repulsion energy113.737582
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/6-31+G**
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 3197 3013 17.36      
2 A1 3103 2924 7.07      
3 A1 2284 2152 138.74      
4 A1 1508 1421 3.52      
5 A1 1362 1284 12.55      
6 A1 1007 949 130.22      
7 A1 896 844 25.68      
8 A1 667 629 5.15      
9 A1 207 195 1.49      
10 A2 3192 3008 0.00      
11 A2 1500 1413 0.00      
12 A2 921 868 0.00      
13 A2 601 566 0.00      
14 A2 148 139 0.00      
15 B1 3193 3009 29.70      
16 B1 2284 2152 198.57      
17 B1 1511 1424 10.38      
18 B1 922 869 74.04      
19 B1 474 447 18.87      
20 B1 171 161 0.02      
21 B2 3197 3013 9.94      
22 B2 3103 2924 12.71      
23 B2 1502 1415 2.15      
24 B2 1355 1277 29.60      
25 B2 962 906 267.17      
26 B2 740 697 14.24      
27 B2 665 626 20.17      

Unscaled Zero Point Vibrational Energy (zpe) 20336.2 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 19162.8 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/6-31+G**
ABC
0.55421 0.19527 0.16100

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.554
H2 -1.196 0.000 1.426
H3 1.196 0.000 1.426
C4 0.000 1.554 -0.514
C5 0.000 -1.554 -0.514
H6 0.000 2.457 0.098
H7 0.000 -2.457 0.098
H8 0.882 1.587 -1.157
H9 -0.882 1.587 -1.157
H10 -0.882 -1.587 -1.157
H11 0.882 -1.587 -1.157

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48081.48081.88591.88592.49932.49932.49432.49432.49432.4943
H21.48082.39292.75912.75913.03883.03883.67543.04783.04783.6754
H31.48082.39292.75912.75913.03883.03883.04783.67543.67543.0478
C41.88592.75912.75913.10871.09104.05821.09151.09153.32543.3254
C51.88592.75912.75913.10874.05821.09103.32543.32541.09151.0915
H62.49933.03883.03881.09104.05824.91481.76341.76344.32534.3253
H72.49933.03883.03884.05821.09104.91484.32534.32531.76341.7634
H82.49433.67543.04781.09153.32541.76344.32531.76353.63093.1738
H92.49433.04783.67541.09153.32541.76344.32531.76353.17383.6309
H102.49433.04783.67543.32541.09154.32531.76343.63093.17381.7635
H112.49433.67543.04783.32541.09154.32531.76343.17383.63091.7635

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.375 Si1 C4 H8 110.974
Si1 C4 H9 110.974 Si1 C5 H7 111.375
Si1 C5 H10 110.974 Si1 C5 H11 110.974
H2 Si1 H3 107.800 H2 Si1 C4 109.491
H2 Si1 C5 109.491 H3 Si1 C4 109.491
H3 Si1 C5 109.491 C4 Si1 C5 111.016
H6 C4 H8 107.795 H6 C4 H9 107.795
H7 C5 H10 107.795 H7 C5 H11 107.795
H8 C4 H9 107.767 H10 C5 H11 107.767
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability