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

using model chemistry: B1B95/aug-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 B1B95/aug-cc-pVTZ
 hartrees
Energy at 0K-370.539891
Energy at 298.15K-370.547752
HF Energy-370.539891
Nuclear repulsion energy114.234210
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 B1B95/aug-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 3142 3011 10.38      
2 A1 3058 2931 4.12      
3 A1 2203 2111 119.78      
4 A1 1462 1401 2.27      
5 A1 1283 1230 10.02      
6 A1 956 916 94.37      
7 A1 858 822 33.21      
8 A1 661 633 4.31      
9 A1 202 194 0.64      
10 A2 3138 3008 0.00      
11 A2 1453 1393 0.00      
12 A2 888 851 0.00      
13 A2 575 551 0.00      
14 A2 154 147 0.00      
15 B1 3139 3009 17.36      
16 B1 2200 2109 159.70      
17 B1 1466 1405 7.02      
18 B1 877 841 67.24      
19 B1 457 438 11.19      
20 B1 171 163 0.00      
21 B2 3142 3012 5.75      
22 B2 3058 2932 5.92      
23 B2 1455 1395 1.10      
24 B2 1277 1224 27.45      
25 B2 915 877 222.92      
26 B2 733 702 14.27      
27 B2 637 610 13.69      

Unscaled Zero Point Vibrational Energy (zpe) 19778.4 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 18957.6 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 B1B95/aug-cc-pVTZ
ABC
0.56367 0.19653 0.16266

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.545
H2 -1.199 0.000 1.425
H3 1.199 0.000 1.425
C4 0.000 1.549 -0.510
C5 0.000 -1.549 -0.510
H6 0.000 2.442 0.112
H7 0.000 -2.442 0.112
H8 0.881 1.584 -1.148
H9 -0.881 1.584 -1.148
H10 -0.881 -1.584 -1.148
H11 0.881 -1.584 -1.148

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48731.48731.87381.87382.48032.48032.48052.48052.48052.4805
H21.48732.39832.75312.75313.02113.02113.66853.03863.03863.6685
H31.48732.39832.75312.75313.02113.02113.03863.66853.66853.0386
C41.87382.75312.75313.09751.08834.03901.08871.08873.31623.3162
C51.87382.75312.75313.09754.03901.08833.31623.31621.08871.0887
H62.48033.02113.02111.08834.03904.88441.76101.76104.30964.3096
H72.48033.02113.02114.03901.08834.88444.30964.30961.76101.7610
H82.48053.66853.03861.08873.31621.76104.30961.76173.62453.1676
H92.48053.03863.66851.08873.31621.76104.30961.76173.16763.6245
H102.48053.03863.66853.31621.08874.30961.76103.62453.16761.7617
H112.48053.66853.03863.31621.08874.30961.76103.16763.62451.7617

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 110.919 Si1 C4 H8 110.912
Si1 C4 H9 110.912 Si1 C5 H7 110.919
Si1 C5 H10 110.912 Si1 C5 H11 110.912
H2 Si1 H3 107.461 H2 Si1 C4 109.452
H2 Si1 C5 109.452 H3 Si1 C4 109.452
H3 Si1 C5 109.452 C4 Si1 C5 111.483
H6 C4 H8 107.978 H6 C4 H9 107.978
H7 C5 H10 107.978 H7 C5 H11 107.978
H8 C4 H9 108.016 H10 C5 H11 108.016
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.802      
2 H -0.211      
3 H -0.211      
4 C -1.059      
5 C -1.059      
6 H 0.285      
7 H 0.285      
8 H 0.292      
9 H 0.292      
10 H 0.292      
11 H 0.292      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.784 0.784
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.478 0.000 0.000
y 0.000 -28.549 0.000
z 0.000 0.000 -30.089
Traceless
 xyz
x -0.158 0.000 0.000
y 0.000 1.234 0.000
z 0.000 0.000 -1.076
Polar
3z2-r2-2.152
x2-y2-0.929
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.415 0.000 0.000
y 0.000 9.008 0.000
z 0.000 0.000 8.038


<r2> (average value of r2) Å2
<r2> 91.704
(<r2>)1/2 9.576