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All results from a given calculation for SiCl2(CH3)2 (dichlorodimethylsilane)

using model chemistry: PBEPBE/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/Def2TZVPP
 hartrees
Energy at 0K-1289.282607
Energy at 298.15K-1289.288355
HF Energy-1289.282607
Nuclear repulsion energy361.680106
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 PBEPBE/Def2TZVPP
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 3071 3034 2.66      
2 A1 2979 2943 1.30      
3 A1 1403 1386 3.85      
4 A1 1241 1226 13.60      
5 A1 838 828 83.35      
6 A1 670 662 39.91      
7 A1 452 447 29.75      
8 A1 215 213 1.94      
9 A1 153 151 1.14      
10 A2 3060 3023 0.00      
11 A2 1398 1381 0.00      
12 A2 738 729 0.00      
13 A2 161 159 0.00      
14 A2 153 152 0.00      
15 B1 3062 3025 6.60      
16 B1 1411 1394 5.31      
17 B1 814 804 117.94      
18 B1 529 523 109.94      
19 B1 211 209 0.88      
20 B1 167 165 0.02      
21 B2 3071 3034 0.66      
22 B2 2978 2942 0.06      
23 B2 1395 1378 2.45      
24 B2 1236 1221 37.18      
25 B2 784 774 78.96      
26 B2 684 675 0.95      
27 B2 230 227 8.93      

Unscaled Zero Point Vibrational Energy (zpe) 16551.4 cm-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 16351.1 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 PBEPBE/Def2TZVPP
ABC
0.08468 0.05988 0.05309

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.288
C2 0.000 1.663 1.163
C3 0.000 -1.663 1.163
Cl4 -1.815 0.000 -0.753
Cl5 1.815 0.000 -0.753
H6 0.000 2.363 0.305
H7 0.000 -2.363 0.305
H8 -0.899 1.872 1.750
H9 0.899 1.872 1.750
H10 0.899 -1.872 1.750
H11 -0.899 -1.872 1.750

Atom - Atom Distances (Å)
  Si1 C2 C3 Cl4 Cl5 H6 H7 H8 H9 H10 H11
Si11.87931.87932.09182.09182.36322.36322.54002.54002.54002.5400
C21.87933.32643.11913.11911.10754.11681.09371.09373.69483.6948
C31.87933.32643.11913.11914.11681.10753.69483.69481.09371.0937
Cl42.09183.11913.11913.62913.16153.16153.25734.13914.13913.2573
Cl52.09183.11913.11913.62913.16153.16154.13913.25733.25734.1391
H62.36321.10754.11683.16153.16154.72631.77161.77164.56474.5647
H72.36324.11681.10753.16153.16154.72634.56474.56471.77161.7716
H82.54001.09373.69483.25734.13911.77164.56471.79734.15353.7445
H92.54001.09373.69484.13913.25731.77164.56471.79733.74454.1535
H102.54003.69481.09374.13913.25734.56471.77164.15353.74451.7973
H112.54003.69481.09373.25734.13914.56471.77163.74454.15351.7973

picture of dichlorodimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C2 H6 101.452 Si1 C2 H8 114.784
Si1 C2 H9 114.784 Si1 C3 H7 101.452
Si1 C3 H10 114.784 Si1 C3 H11 114.784
C2 Si1 C3 124.501 C2 Si1 Cl4 103.394
C2 Si1 Cl5 103.394 C3 Si1 Cl4 103.394
C3 Si1 Cl5 103.394 Cl4 Si1 Cl5 120.329
H6 C2 H8 107.180 H6 C2 H9 107.180
H7 C3 H10 107.180 H7 C3 H11 107.180
H8 C2 H9 110.493 H10 C3 H11 110.493
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.513      
2 C -0.362      
3 C -0.362      
4 Cl -0.233      
5 Cl -0.233      
6 H 0.117      
7 H 0.117      
8 H 0.111      
9 H 0.111      
10 H 0.111      
11 H 0.111      


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 2.355 2.355
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -54.714 0.000 0.000
y 0.000 -50.040 0.000
z 0.000 0.000 -50.986
Traceless
 xyz
x -4.201 0.000 0.000
y 0.000 2.810 0.000
z 0.000 0.000 1.391
Polar
3z2-r22.782
x2-y2-4.674
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 11.555 0.000 0.000
y 0.000 10.615 0.000
z 0.000 0.000 10.975


<r2> (average value of r2) Å2
<r2> 249.907
(<r2>)1/2 15.808