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

using model chemistry: CID/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/6-31G*
 hartrees
Energy at 0K-369.665816
Energy at 298.15K-369.673831
Nuclear repulsion energy113.706783
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 CID/6-31G*
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 3218 2973 15.35      
2 A1 3133 2894 3.88      
3 A1 2297 2122 146.53      
4 A1 1548 1430 3.36      
5 A1 1400 1294 14.92      
6 A1 1011 933 134.72      
7 A1 921 851 30.66      
8 A1 676 625 4.57      
9 A1 212 196 1.00      
10 A2 3214 2969 0.00      
11 A2 1539 1422 0.00      
12 A2 940 868 0.00      
13 A2 617 570 0.00      
14 A2 157 145 0.00      
15 B1 3215 2970 25.82      
16 B1 2294 2119 217.81      
17 B1 1551 1433 10.25      
18 B1 947 874 91.09      
19 B1 484 447 15.30      
20 B1 174 160 0.01      
21 B2 3218 2973 7.83      
22 B2 3132 2893 6.66      
23 B2 1542 1424 2.07      
24 B2 1395 1288 35.79      
25 B2 980 905 266.89      
26 B2 750 693 12.52      
27 B2 685 632 16.39      

Unscaled Zero Point Vibrational Energy (zpe) 20624.0 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 19050.4 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 CID/6-31G*
ABC
0.55595 0.19497 0.16100

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.550
H2 -1.201 0.000 1.431
H3 1.201 0.000 1.431
C4 0.000 1.555 -0.513
C5 0.000 -1.555 -0.513
H6 0.000 2.456 0.103
H7 0.000 -2.456 0.103
H8 0.882 1.592 -1.156
H9 -0.882 1.592 -1.156
H10 -0.882 -1.592 -1.156
H11 0.882 -1.592 -1.156

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48931.48931.88381.88382.49642.49642.49492.49492.49492.4949
H21.48932.40212.76392.76393.03943.03943.68313.05443.05443.6831
H31.48932.40212.76392.76393.03943.03943.05443.68313.68313.0544
C41.88382.76392.76393.11021.09154.05821.09191.09193.33143.3314
C51.88382.76392.76393.11024.05821.09153.33143.33141.09191.0919
H62.49643.03943.03941.09154.05824.91211.76311.76314.33054.3305
H72.49643.03943.03944.05821.09154.91214.33054.33051.76311.7631
H82.49493.68313.05441.09193.33141.76314.33051.76343.64053.1850
H92.49493.05443.68311.09193.33141.76314.33051.76343.18503.6405
H102.49493.05443.68313.33141.09194.33051.76313.64053.18501.7634
H112.49493.68313.05443.33141.09194.33051.76313.18503.64051.7634

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.277 Si1 C4 H8 111.139
Si1 C4 H9 111.139 Si1 C5 H7 111.277
Si1 C5 H10 111.139 Si1 C5 H11 111.139
H2 Si1 H3 107.502 H2 Si1 C4 109.494
H2 Si1 C5 109.494 H3 Si1 C4 109.494
H3 Si1 C5 109.494 C4 Si1 C5 111.282
H6 C4 H8 107.706 H6 C4 H9 107.706
H7 C5 H10 107.706 H7 C5 H11 107.706
H8 C4 H9 107.702 H10 C5 H11 107.702
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability