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

using model chemistry: B3PW91/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/6-31+G**
 hartrees
Energy at 0K-370.474118
Energy at 298.15K-370.481956
Nuclear repulsion energy113.466532
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 B3PW91/6-31+G**
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 3143 3017 12.17      
2 A1 3051 2930 5.69      
3 A1 2209 2121 141.27      
4 A1 1467 1409 5.06      
5 A1 1300 1248 14.92      
6 A1 962 923 106.54      
7 A1 869 835 33.02      
8 A1 650 624 4.37      
9 A1 205 196 0.69      
10 A2 3139 3014 0.00      
11 A2 1458 1400 0.00      
12 A2 894 858 0.00      
13 A2 586 562 0.00      
14 A2 147 141 0.00      
15 B1 3140 3015 20.55      
16 B1 2208 2120 196.43      
17 B1 1471 1412 13.79      
18 B1 891 855 76.99      
19 B1 460 442 12.21      
20 B1 166 159 0.00      
21 B2 3143 3017 6.22      
22 B2 3051 2930 10.59      
23 B2 1460 1402 3.12      
24 B2 1293 1241 37.44      
25 B2 924 887 241.16      
26 B2 722 693 14.64      
27 B2 646 621 13.74      

Unscaled Zero Point Vibrational Energy (zpe) 19827.3 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 19036.2 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 B3PW91/6-31+G**
ABC
0.55689 0.19362 0.16028

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.548
H2 -1.203 0.000 1.432
H3 1.203 0.000 1.432
C4 0.000 1.561 -0.512
C5 0.000 -1.561 -0.512
H6 0.000 2.460 0.113
H7 0.000 -2.460 0.113
H8 0.886 1.599 -1.155
H9 -0.886 1.599 -1.155
H10 -0.886 -1.599 -1.155
H11 0.886 -1.599 -1.155

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.49301.49301.88671.88672.49852.49852.49872.49872.49872.4987
H21.49302.40592.76832.76833.03993.03993.68993.05853.05853.6899
H31.49302.40592.76832.76833.03993.03993.05853.68993.68993.0585
C41.88672.76832.76833.12181.09504.06941.09541.09543.34453.3445
C51.88672.76832.76833.12184.06941.09503.34453.34451.09541.0954
H62.49853.03993.03991.09504.06944.92051.77021.77024.34434.3443
H72.49853.03993.03994.06941.09504.92054.34434.34431.77021.7702
H82.49873.68993.05851.09543.34451.77024.34431.77133.65633.1987
H92.49873.05853.68991.09543.34451.77024.34431.77133.19873.6563
H102.49873.05853.68993.34451.09544.34431.77023.65633.19871.7713
H112.49873.68993.05853.34451.09544.34431.77023.19873.65631.7713

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.041 Si1 C4 H8 111.039
Si1 C4 H9 111.039 Si1 C5 H7 111.041
Si1 C5 H10 111.039 Si1 C5 H11 111.039
H2 Si1 H3 107.358 H2 Si1 C4 109.434
H2 Si1 C5 109.434 H3 Si1 C4 109.434
H3 Si1 C5 109.434 C4 Si1 C5 111.648
H6 C4 H8 107.836 H6 C4 H9 107.836
H7 C5 H10 107.836 H7 C5 H11 107.836
H8 C4 H9 107.903 H10 C5 H11 107.903
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.627      
2 H -0.114      
3 H -0.114      
4 C -0.740      
5 C -0.740      
6 H 0.183      
7 H 0.183      
8 H 0.179      
9 H 0.179      
10 H 0.179      
11 H 0.179      


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 -0.771 0.771
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.538 0.000 0.000
y 0.000 -28.670 0.000
z 0.000 0.000 -30.130
Traceless
 xyz
x -0.138 0.000 0.000
y 0.000 1.163 0.000
z 0.000 0.000 -1.025
Polar
3z2-r2-2.051
x2-y2-0.868
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.768 0.000 0.000
y 0.000 8.009 0.000
z 0.000 0.000 7.275


<r2> (average value of r2) Å2
<r2> 92.813
(<r2>)1/2 9.634