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

using model chemistry: B3LYP/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/cc-pVDZ
 hartrees
Energy at 0K-370.550561
Energy at 298.15K-370.558413
Nuclear repulsion energy112.918039
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 B3LYP/cc-pVDZ
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 3115 3021 12.18      
2 A1 3030 2939 5.80      
3 A1 2169 2104 117.96      
4 A1 1439 1396 1.33      
5 A1 1272 1234 5.78      
6 A1 953 925 93.49      
7 A1 858 832 36.12      
8 A1 640 620 4.57      
9 A1 204 198 0.51      
10 A2 3111 3017 0.00      
11 A2 1430 1387 0.00      
12 A2 889 862 0.00      
13 A2 582 565 0.00      
14 A2 158 154 0.00      
15 B1 3112 3019 20.48      
16 B1 2169 2104 159.14      
17 B1 1443 1400 5.77      
18 B1 877 851 71.42      
19 B1 461 447 9.85      
20 B1 174 169 0.00      
21 B2 3115 3022 6.35      
22 B2 3030 2939 9.61      
23 B2 1433 1390 0.82      
24 B2 1266 1228 15.28      
25 B2 916 888 223.68      
26 B2 711 690 16.62      
27 B2 645 625 11.29      

Unscaled Zero Point Vibrational Energy (zpe) 19599.9 cm-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 19011.9 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 B3LYP/cc-pVDZ
ABC
0.55085 0.19204 0.15895

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.551
H2 -1.211 0.000 1.438
H3 1.211 0.000 1.438
C4 0.000 1.567 -0.514
C5 0.000 -1.567 -0.514
H6 0.000 2.472 0.115
H7 0.000 -2.472 0.115
H8 0.892 1.604 -1.162
H9 -0.892 1.604 -1.162
H10 -0.892 -1.604 -1.162
H11 0.892 -1.604 -1.162

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.50121.50121.89491.89492.50992.50992.51012.51012.51012.5101
H21.50122.42182.78112.78113.05393.05393.70863.07133.07133.7086
H31.50122.42182.78112.78113.05393.05393.07133.70863.70863.0713
C41.89492.78112.78113.13411.10244.08771.10281.10283.35693.3569
C51.89492.78112.78113.13414.08771.10243.35693.35691.10281.1028
H62.50993.05393.05391.10244.08774.94371.78321.78324.36324.3632
H72.50993.05393.05394.08771.10244.94374.36324.36321.78321.7832
H82.51013.70863.07131.10283.35691.78324.36321.78423.67043.2076
H92.51013.07133.70861.10283.35691.78324.36321.78423.20763.6704
H102.51013.07133.70863.35691.10284.36321.78323.67043.20761.7842
H112.51013.70863.07133.35691.10284.36321.78323.20763.67041.7842

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 110.954 Si1 C4 H8 110.949
Si1 C4 H9 110.949 Si1 C5 H7 110.954
Si1 C5 H10 110.949 Si1 C5 H11 110.949
H2 Si1 H3 107.537 H2 Si1 C4 109.408
H2 Si1 C5 109.408 H3 Si1 C4 109.408
H3 Si1 C5 109.408 C4 Si1 C5 111.582
H6 C4 H8 107.933 H6 C4 H9 107.933
H7 C5 H10 107.933 H7 C5 H11 107.933
H8 C4 H9 107.990 H10 C5 H11 107.990
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.313      
2 H -0.090      
3 H -0.090      
4 C -0.180      
5 C -0.180      
6 H 0.042      
7 H 0.042      
8 H 0.036      
9 H 0.036      
10 H 0.036      
11 H 0.036      


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 -0.780 0.780
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.576 0.000 0.000
y 0.000 -28.530 0.000
z 0.000 0.000 -30.104
Traceless
 xyz
x -0.259 0.000 0.000
y 0.000 1.310 0.000
z 0.000 0.000 -1.051
Polar
3z2-r2-2.102
x2-y2-1.046
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.627 0.000 0.000
y 0.000 7.781 0.000
z 0.000 0.000 7.084


<r2> (average value of r2) Å2
<r2> 93.441
(<r2>)1/2 9.667