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

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-369.663946
Energy at 298.15K-369.671930
HF Energy-369.319301
Nuclear repulsion energy113.641959
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 MP2/6-31G*
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 3203 3021 10.31      
2 A1 3107 2930 2.33      
3 A1 2285 2155 141.22      
4 A1 1530 1443 3.11      
5 A1 1376 1298 15.07      
6 A1 1004 946 128.94      
7 A1 911 859 32.04      
8 A1 671 633 4.27      
9 A1 208 196 0.75      
10 A2 3200 3018 0.00      
11 A2 1521 1434 0.00      
12 A2 930 877 0.00      
13 A2 608 573 0.00      
14 A2 160 151 0.00      
15 B1 3201 3018 17.95      
16 B1 2286 2156 209.98      
17 B1 1534 1446 10.14      
18 B1 936 883 89.57      
19 B1 478 450 13.03      
20 B1 177 167 0.01      
21 B2 3203 3021 5.21      
22 B2 3108 2930 3.64      
23 B2 1524 1437 2.06      
24 B2 1370 1292 34.99      
25 B2 968 913 259.99      
26 B2 744 701 12.08      
27 B2 675 636 14.68      

Unscaled Zero Point Vibrational Energy (zpe) 20458.5 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 19292.3 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 MP2/6-31G*
ABC
0.55306 0.19529 0.16104

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.551
H2 -1.204 0.000 1.432
H3 1.204 0.000 1.432
C4 0.000 1.556 -0.513
C5 0.000 -1.556 -0.513
H6 0.000 2.457 0.106
H7 0.000 -2.457 0.106
H8 0.884 1.592 -1.157
H9 -0.884 1.592 -1.157
H10 -0.884 -1.592 -1.157
H11 0.884 -1.592 -1.157

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.49181.49181.88481.88482.49702.49702.49612.49612.49612.4961
H21.49182.40732.76642.76643.04033.04033.68693.05563.05563.6869
H31.49182.40732.76642.76643.04033.04033.05563.68693.68693.0556
C41.88482.76642.76643.11131.09394.06031.09411.09413.33183.3318
C51.88482.76642.76643.11134.06031.09393.33183.33181.09411.0941
H62.49703.04033.04031.09394.06034.91421.76811.76814.33234.3323
H72.49703.04033.04034.06031.09394.91424.33234.33231.76811.7681
H82.49613.68693.05561.09413.33181.76814.33231.76833.64133.1831
H92.49613.05563.68691.09413.33181.76814.33231.76833.18313.6413
H102.49613.05563.68693.33181.09414.33231.76813.64133.18311.7683
H112.49613.68693.05563.33181.09414.33231.76813.18313.64131.7683

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.124 Si1 C4 H8 111.046
Si1 C4 H9 111.046 Si1 C5 H7 111.124
Si1 C5 H10 111.046 Si1 C5 H11 111.046
H2 Si1 H3 107.583 H2 Si1 C4 109.482
H2 Si1 C5 109.482 H3 Si1 C4 109.482
H3 Si1 C5 109.482 C4 Si1 C5 111.254
H6 C4 H8 107.821 H6 C4 H9 107.821
H7 C5 H10 107.821 H7 C5 H11 107.821
H8 C4 H9 107.829 H10 C5 H11 107.829
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability