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

using model chemistry: B97D3/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/6-311+G(3df,2p)
 hartrees
Energy at 0K-1289.929450
Energy at 298.15K-1289.935254
HF Energy-1289.929450
Nuclear repulsion energy361.843381
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 B97D3/6-311+G(3df,2p)
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 3073 3033 6.02      
2 A1 2982 2943 3.65      
3 A1 1429 1410 3.34      
4 A1 1269 1253 11.06      
5 A1 853 842 75.42      
6 A1 669 661 42.93      
7 A1 447 441 32.56      
8 A1 218 215 2.24      
9 A1 154 152 1.03      
10 A2 3060 3020 0.00      
11 A2 1425 1406 0.00      
12 A2 756 746 0.00      
13 A2 164 162 0.00      
14 A2 154 152 0.00      
15 B1 3062 3022 12.95      
16 B1 1438 1419 4.52      
17 B1 830 819 111.06      
18 B1 520 513 123.65      
19 B1 215 212 1.16      
20 B1 168 165 0.01      
21 B2 3073 3033 2.22      
22 B2 2980 2942 1.31      
23 B2 1422 1403 2.30      
24 B2 1263 1247 31.48      
25 B2 791 780 70.52      
26 B2 693 684 3.82      
27 B2 234 231 9.17      

Unscaled Zero Point Vibrational Energy (zpe) 16670.2 cm-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 16453.5 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 B97D3/6-311+G(3df,2p)
ABC
0.08492 0.05987 0.05299

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.334
C2 0.000 1.563 1.346
C3 0.000 -1.563 1.346
Cl4 -1.680 0.000 -0.887
Cl5 1.680 0.000 -0.887
H6 0.000 2.444 0.698
H7 0.000 -2.444 0.698
H8 -0.890 1.600 1.983
H9 0.890 1.600 1.983
H10 0.890 -1.600 1.983
H11 -0.890 -1.600 1.983

Atom - Atom Distances (Å)
  Si1 C2 C3 Cl4 Cl5 H6 H7 H8 H9 H10 H11
Si11.86231.86232.07662.07662.47072.47072.46392.46392.46392.4639
C21.86233.12603.20193.20191.09344.05871.09501.09503.34653.3465
C31.86233.12603.20193.20194.05871.09343.34653.34651.09501.0950
Cl42.07663.20193.20193.36003.36253.36253.37934.17144.17143.3793
Cl52.07663.20193.20193.36003.36253.36254.17143.37933.37934.1714
H62.47071.09344.05873.36253.36254.88731.77641.77644.33484.3348
H72.47074.05871.09343.36253.36254.88734.33484.33481.77641.7764
H82.46391.09503.34653.37934.17141.77644.33481.77983.66083.1990
H92.46391.09503.34654.17143.37931.77644.33481.77983.19903.6608
H102.46393.34651.09504.17143.37934.33481.77643.66083.19901.7798
H112.46393.34651.09503.37934.17144.33481.77643.19903.66081.7798

picture of dichlorodimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C2 H6 101.703 Si1 C2 H8 114.687
Si1 C2 H9 114.687 Si1 C3 H7 101.703
Si1 C3 H10 114.687 Si1 C3 H11 114.687
C2 Si1 C3 124.458 C2 Si1 Cl4 103.406
C2 Si1 Cl5 103.406 C3 Si1 Cl4 103.406
C3 Si1 Cl5 103.406 Cl4 Si1 Cl5 120.318
H6 C2 H8 107.170 H6 C2 H9 107.170
H7 C3 H10 107.170 H7 C3 H11 107.170
H8 C2 H9 110.490 H10 C3 H11 110.490
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.990      
2 C -0.487      
3 C -0.487      
4 Cl -0.433      
5 Cl -0.433      
6 H 0.142      
7 H 0.142      
8 H 0.141      
9 H 0.141      
10 H 0.141      
11 H 0.141      


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 2.422 2.422
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -55.209 0.000 0.000
y 0.000 -50.231 0.000
z 0.000 0.000 -51.185
Traceless
 xyz
x -4.501 0.000 0.000
y 0.000 2.966 0.000
z 0.000 0.000 1.535
Polar
3z2-r23.069
x2-y2-4.978
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 12.268 0.000 0.000
y 0.000 11.474 0.000
z 0.000 0.000 11.744


<r2> (average value of r2) Å2
<r2> 249.989
(<r2>)1/2 15.811