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

using model chemistry: HF/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 HF/aug-cc-pVTZ
 hartrees
Energy at 0K-369.385322
Energy at 298.15K-369.393467
Nuclear repulsion energy113.943623
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 HF/aug-cc-pVTZ
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 3217 2929 25.50      
2 A1 3148 2866 7.18      
3 A1 2285 2080 151.00      
4 A1 1578 1436 1.78      
5 A1 1409 1283 10.54      
6 A1 1042 948 126.69      
7 A1 922 840 32.08      
8 A1 678 617 6.07      
9 A1 222 202 1.33      
10 A2 3212 2924 0.00      
11 A2 1570 1429 0.00      
12 A2 956 870 0.00      
13 A2 624 568 0.00      
14 A2 164 149 0.00      
15 B1 3214 2926 41.55      
16 B1 2272 2068 211.45      
17 B1 1582 1440 5.75      
18 B1 949 864 80.48      
19 B1 500 455 18.44      
20 B1 184 167 0.01      
21 B2 3217 2929 14.53      
22 B2 3147 2865 11.29      
23 B2 1572 1431 0.70      
24 B2 1404 1279 28.83      
25 B2 1002 912 268.39      
26 B2 752 684 18.07      
27 B2 694 632 17.54      

Unscaled Zero Point Vibrational Energy (zpe) 20756.5 cm-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 18896.7 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 HF/aug-cc-pVTZ
ABC
0.56097 0.19485 0.16119

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.547
H2 -1.197 0.000 1.426
H3 1.197 0.000 1.426
C4 0.000 1.557 -0.511
C5 0.000 -1.557 -0.511
H6 0.000 2.448 0.108
H7 0.000 -2.448 0.108
H8 0.877 1.594 -1.148
H9 -0.877 1.594 -1.148
H10 -0.877 -1.594 -1.148
H11 0.877 -1.594 -1.148

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48481.48481.88311.88312.48692.48692.48712.48712.48712.4871
H21.48482.39382.75892.75893.02683.02683.67033.04463.04463.6703
H31.48482.39382.75892.75893.02683.02683.04463.67033.67033.0446
C41.88312.75892.75893.11471.08444.05261.08501.08503.33243.3324
C51.88312.75892.75893.11474.05261.08443.33243.33241.08501.0850
H62.48693.02683.02681.08444.05264.89541.75421.75424.32224.3222
H72.48693.02683.02684.05261.08444.89544.32224.32221.75421.7542
H82.48713.67033.04461.08503.33241.75424.32221.75503.63873.1875
H92.48713.04463.67031.08503.33241.75424.32221.75503.18753.6387
H102.48713.04463.67033.33241.08504.32221.75423.63873.18751.7550
H112.48713.67033.04463.33241.08504.32221.75423.18753.63871.7550

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 110.980 Si1 C4 H8 110.969
Si1 C4 H9 110.969 Si1 C5 H7 110.980
Si1 C5 H10 110.969 Si1 C5 H11 110.969
H2 Si1 H3 107.435 H2 Si1 C4 109.433
H2 Si1 C5 109.433 H3 Si1 C4 109.433
H3 Si1 C5 109.433 C4 Si1 C5 111.581
H6 C4 H8 107.917 H6 C4 H9 107.917
H7 C5 H10 107.917 H7 C5 H11 107.917
H8 C4 H9 107.954 H10 C5 H11 107.954
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.220      
2 H -0.365      
3 H -0.365      
4 C -1.082      
5 C -1.082      
6 H 0.271      
7 H 0.271      
8 H 0.283      
9 H 0.283      
10 H 0.283      
11 H 0.283      


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 -0.703 0.703
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.846 0.000 0.000
y 0.000 -29.221 0.000
z 0.000 0.000 -30.487
Traceless
 xyz
x 0.009 0.000 0.000
y 0.000 0.945 0.000
z 0.000 0.000 -0.953
Polar
3z2-r2-1.907
x2-y2-0.624
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.985 0.000 0.000
y 0.000 8.274 0.000
z 0.000 0.000 7.475


<r2> (average value of r2) Å2
<r2> 92.534
(<r2>)1/2 9.619