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

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-369.970940
Energy at 298.15K-369.978926
HF Energy-369.384267
Nuclear repulsion energy114.511794
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/cc-pVTZ
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 3175 3014 6.51      
2 A1 3093 2936 2.35      
3 A1 2270 2155 118.90      
4 A1 1489 1413 1.91      
5 A1 1299 1233 12.58      
6 A1 998 948 106.14      
7 A1 865 821 36.26      
8 A1 675 641 4.82      
9 A1 204 193 0.86      
10 A2 3173 3012 0.00      
11 A2 1480 1405 0.00      
12 A2 906 860 0.00      
13 A2 583 554 0.00      
14 A2 173 164 0.00      
15 B1 3173 3013 11.61      
16 B1 2270 2155 164.24      
17 B1 1493 1418 6.55      
18 B1 890 845 73.45      
19 B1 470 447 12.25      
20 B1 191 181 0.02      
21 B2 3175 3015 3.98      
22 B2 3094 2937 3.13      
23 B2 1482 1407 0.84      
24 B2 1293 1228 32.21      
25 B2 940 893 245.23      
26 B2 749 711 15.22      
27 B2 642 609 12.30      

Unscaled Zero Point Vibrational Energy (zpe) 20122.3 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 19104.1 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/cc-pVTZ
ABC
0.56163 0.19828 0.16357

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.547
H2 -1.194 0.000 1.420
H3 1.194 0.000 1.420
C4 0.000 1.543 -0.510
C5 0.000 -1.543 -0.510
H6 0.000 2.435 0.109
H7 0.000 -2.435 0.109
H8 0.879 1.575 -1.147
H9 -0.879 1.575 -1.147
H10 -0.879 -1.575 -1.147
H11 0.879 -1.575 -1.147

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.47941.47941.87031.87032.47392.47392.47422.47422.47422.4742
H21.47942.38882.74442.74443.01233.01233.65603.02783.02783.6560
H31.47942.38882.74442.74443.01233.01233.02783.65603.65603.0278
C41.87032.74442.74443.08611.08554.02581.08581.08583.30153.3015
C51.87032.74442.74443.08614.02581.08553.30153.30151.08581.0858
H62.47393.01233.01231.08554.02584.86971.75741.75744.29284.2928
H72.47393.01233.01234.02581.08554.86974.29284.29281.75741.7574
H82.47423.65603.02781.08583.30151.75744.29281.75783.60723.1500
H92.47423.02783.65601.08583.30151.75744.29281.75783.15003.6072
H102.47423.02783.65603.30151.08584.29281.75743.60723.15001.7578
H112.47423.65603.02783.30151.08584.29281.75743.15003.60721.7578

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 110.831 Si1 C4 H8 110.837
Si1 C4 H9 110.837 Si1 C5 H7 110.831
Si1 C5 H10 110.837 Si1 C5 H11 110.837
H2 Si1 H3 107.678 H2 Si1 C4 109.478
H2 Si1 C5 109.478 H3 Si1 C4 109.478
H3 Si1 C5 109.478 C4 Si1 C5 111.181
H6 C4 H8 108.070 H6 C4 H9 108.070
H7 C5 H10 108.070 H7 C5 H11 108.070
H8 C4 H9 108.082 H10 C5 H11 108.082
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability