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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-369.751680
Energy at 298.15K-369.759677
Nuclear repulsion energy114.080198
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 MP2=FULL/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3239 3027 11.34      
2 A1 3134 2929 2.53      
3 A1 2311 2159 139.37      
4 A1 1523 1423 1.66      
5 A1 1364 1275 12.52      
6 A1 1017 950 129.09      
7 A1 903 843 34.42      
8 A1 674 629 4.41      
9 A1 208 194 0.84      
10 A2 3236 3024 0.00      
11 A2 1513 1414 0.00      
12 A2 931 870 0.00      
13 A2 604 564 0.00      
14 A2 159 148 0.00      
15 B1 3237 3024 19.54      
16 B1 2312 2161 204.85      
17 B1 1527 1426 6.87      
18 B1 928 867 86.23      
19 B1 478 447 14.01      
20 B1 178 166 0.01      
21 B2 3239 3027 5.74      
22 B2 3135 2929 4.05      
23 B2 1516 1417 1.05      
24 B2 1359 1270 29.51      
25 B2 973 909 271.33      
26 B2 747 698 12.57      
27 B2 670 626 14.39      

Unscaled Zero Point Vibrational Energy (zpe) 20556.7 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 19208.2 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 MP2=FULL/6-31G**
ABC
0.55841 0.19637 0.16201

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.550
H2 -1.194 0.000 1.424
H3 1.194 0.000 1.424
C4 0.000 1.550 -0.512
C5 0.000 -1.550 -0.512
H6 0.000 2.449 0.100
H7 0.000 -2.449 0.100
H8 0.879 1.583 -1.152
H9 -0.879 1.583 -1.152
H10 -0.879 -1.583 -1.152
H11 0.879 -1.583 -1.152

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.47951.47951.87931.87932.49002.49002.48612.48612.48612.4861
H21.47952.38792.75282.75283.02923.02923.66683.04073.04073.6668
H31.47952.38792.75282.75283.02923.02923.04073.66683.66683.0407
C41.87932.75282.75283.10001.08794.04571.08821.08823.31693.3169
C51.87932.75282.75283.10004.04571.08793.31693.31691.08821.0882
H62.49003.02923.02921.08794.04574.89801.75841.75844.31324.3132
H72.49003.02923.02924.04571.08794.89804.31324.31321.75841.7584
H82.48613.66683.04071.08823.31691.75844.31321.75873.62253.1669
H92.48613.04073.66681.08823.31691.75844.31321.75873.16693.6225
H102.48613.04073.66683.31691.08824.31321.75843.62253.16691.7587
H112.48613.66683.04073.31691.08824.31321.75843.16693.62251.7587

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.295 Si1 C4 H8 110.979
Si1 C4 H9 110.979 Si1 C5 H7 111.295
Si1 C5 H10 110.979 Si1 C5 H11 110.979
H2 Si1 H3 107.601 H2 Si1 C4 109.509
H2 Si1 C5 109.509 H3 Si1 C4 109.509
H3 Si1 C5 109.509 C4 Si1 C5 111.131
H6 C4 H8 107.810 H6 C4 H9 107.810
H7 C5 H10 107.810 H7 C5 H11 107.810
H8 C4 H9 107.813 H10 C5 H11 107.813
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability