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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-369.702348
Energy at 298.15K-369.710320
Nuclear repulsion energy113.544333
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 MP3/6-31G*
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 3187 2992 13.39      
2 A1 3100 2909 3.54      
3 A1 2264 2125 134.17      
4 A1 1526 1432 3.43      
5 A1 1379 1294 14.11      
6 A1 993 932 124.37      
7 A1 912 856 29.44      
8 A1 670 629 4.15      
9 A1 209 196 0.81      
10 A2 3183 2987 0.00      
11 A2 1517 1424 0.00      
12 A2 927 870 0.00      
13 A2 608 571 0.00      
14 A2 157 148 0.00      
15 B1 3184 2988 23.06      
16 B1 2266 2127 197.02      
17 B1 1529 1435 10.56      
18 B1 936 878 86.77      
19 B1 477 448 13.39      
20 B1 174 163 0.01      
21 B2 3188 2992 6.96      
22 B2 3100 2910 5.46      
23 B2 1520 1427 2.29      
24 B2 1373 1288 33.57      
25 B2 963 904 249.47      
26 B2 744 698 11.60      
27 B2 675 634 15.79      

Unscaled Zero Point Vibrational Energy (zpe) 20380.0 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 19128.7 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 MP3/6-31G*
ABC
0.55318 0.19478 0.16075

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.552
H2 -1.205 0.000 1.435
H3 1.205 0.000 1.435
C4 0.000 1.556 -0.514
C5 0.000 -1.556 -0.514
H6 0.000 2.460 0.102
H7 0.000 -2.460 0.102
H8 0.884 1.591 -1.158
H9 -0.884 1.591 -1.158
H10 -0.884 -1.591 -1.158
H11 0.884 -1.591 -1.158

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.49381.49381.88551.88552.50082.50082.49742.49742.49742.4974
H21.49382.40902.76942.76943.04633.04633.69063.05953.05953.6906
H31.49382.40902.76942.76943.04633.04633.05953.69063.69063.0595
C41.88552.76942.76943.11111.09424.06251.09471.09473.33113.3311
C51.88552.76942.76943.11114.06251.09423.33113.33111.09471.0947
H62.50083.04633.04631.09424.06254.92001.76811.76814.33354.3335
H72.50083.04633.04634.06251.09424.92004.33354.33351.76811.7681
H82.49743.69063.05951.09473.33111.76814.33351.76823.63993.1815
H92.49743.05953.69061.09473.33111.76814.33351.76823.18153.6399
H102.49743.05953.69063.33111.09474.33351.76813.63993.18151.7682
H112.49743.69063.05953.33111.09474.33351.76813.18153.63991.7682

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.334 Si1 C4 H8 111.058
Si1 C4 H9 111.058 Si1 C5 H7 111.334
Si1 C5 H10 111.058 Si1 C5 H11 111.058
H2 Si1 H3 107.481 H2 Si1 C4 109.527
H2 Si1 C5 109.527 H3 Si1 C4 109.527
H3 Si1 C5 109.527 C4 Si1 C5 111.174
H6 C4 H8 107.748 H6 C4 H9 107.748
H7 C5 H10 107.748 H7 C5 H11 107.748
H8 C4 H9 107.728 H10 C5 H11 107.728
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability