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

using model chemistry: CCD/STO-3G

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/STO-3G
 hartrees
Energy at 0K-365.303907
Energy at 298.15K-365.311913
Nuclear repulsion energy113.590460
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/STO-3G
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 3437 3437 3.93      
2 A1 3278 3278 0.95      
3 A1 2670 2670 13.86      
4 A1 1711 1711 0.30      
5 A1 1551 1551 0.13      
6 A1 1148 1148 118.66      
7 A1 1029 1029 28.94      
8 A1 761 761 0.45      
9 A1 240 240 2.83      
10 A2 3437 3437 0.00      
11 A2 1707 1707 0.00      
12 A2 1059 1059 0.00      
13 A2 745 745 0.00      
14 A2 134 134 0.00      
15 B1 3437 3437 6.09      
16 B1 2703 2703 20.38      
17 B1 1710 1710 1.15      
18 B1 1046 1046 62.79      
19 B1 558 558 22.04      
20 B1 144 144 0.05      
21 B2 3437 3437 1.62      
22 B2 3278 3278 2.11      
23 B2 1709 1709 0.03      
24 B2 1543 1543 0.01      
25 B2 1086 1086 222.48      
26 B2 853 853 4.51      
27 B2 817 817 28.32      

Unscaled Zero Point Vibrational Energy (zpe) 22613.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22613.4 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/STO-3G
ABC
0.55344 0.19514 0.16076

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.557
H2 -1.174 0.000 1.407
H3 1.174 0.000 1.407
C4 0.000 1.552 -0.513
C5 0.000 -1.552 -0.513
H6 0.000 2.470 0.108
H7 0.000 -2.470 0.108
H8 0.893 1.595 -1.168
H9 -0.893 1.595 -1.168
H10 -0.893 -1.595 -1.168
H11 0.893 -1.595 -1.168

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.44891.44891.88541.88542.51092.51092.51382.51382.51382.5138
H21.44892.34762.73352.73353.02763.02763.66693.04173.04173.6669
H31.44892.34762.73352.73353.02763.02763.04173.66693.66693.0417
C41.88542.73352.73353.10471.10864.07051.10851.10853.33693.3369
C51.88542.73352.73353.10474.07051.10863.33693.33691.10851.1085
H62.51093.02763.02761.10864.07054.94091.78681.78684.35404.3540
H72.51093.02763.02764.07051.10864.94094.35404.35401.78681.7868
H82.51383.66693.04171.10853.33691.78684.35401.78663.65683.1907
H92.51383.04173.66691.10853.33691.78684.35401.78663.19073.6568
H102.51383.04173.66693.33691.10854.35401.78683.65683.19071.7866
H112.51383.66693.04173.33691.10854.35401.78683.19073.65681.7866

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.333 Si1 C4 H8 111.548
Si1 C4 H9 111.548 Si1 C5 H7 111.333
Si1 C5 H10 111.548 Si1 C5 H11 111.548
H2 Si1 H3 108.213 H2 Si1 C4 109.436
H2 Si1 C5 109.436 H3 Si1 C4 109.436
H3 Si1 C5 109.436 C4 Si1 C5 110.840
H6 C4 H8 107.399 H6 C4 H9 107.399
H7 C5 H10 107.399 H7 C5 H11 107.399
H8 C4 H9 107.382 H10 C5 H11 107.382
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability