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

using model chemistry: PBEPBE/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 PBEPBE/cc-pVTZ
 hartrees
Energy at 0K-370.294304
Energy at 298.15K-370.302050
Nuclear repulsion energy113.158722
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/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 3054 3033 10.40      
2 A1 2973 2952 4.20      
3 A1 2130 2116 108.07      
4 A1 1415 1405 2.02      
5 A1 1240 1232 7.87      
6 A1 921 915 83.07      
7 A1 837 831 32.39      
8 A1 636 632 4.11      
9 A1 198 197 0.42      
10 A2 3050 3029 0.00      
11 A2 1406 1397 0.00      
12 A2 863 857 0.00      
13 A2 565 561 0.00      
14 A2 150 149 0.00      
15 B1 3051 3030 17.49      
16 B1 2132 2118 141.52      
17 B1 1420 1410 6.69      
18 B1 855 849 63.92      
19 B1 447 444 8.76      
20 B1 165 164 0.00      
21 B2 3055 3034 5.56      
22 B2 2973 2953 5.84      
23 B2 1408 1398 1.19      
24 B2 1234 1225 21.53      
25 B2 885 879 201.97      
26 B2 706 701 15.17      
27 B2 624 620 11.40      

Unscaled Zero Point Vibrational Energy (zpe) 19197.1 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 19064.6 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/cc-pVTZ
ABC
0.55322 0.19286 0.15964

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.549
H2 -1.210 0.000 1.440
H3 1.210 0.000 1.440
C4 0.000 1.564 -0.513
C5 0.000 -1.564 -0.513
H6 0.000 2.466 0.114
H7 0.000 -2.466 0.114
H8 0.889 1.600 -1.158
H9 -0.889 1.600 -1.158
H10 -0.889 -1.600 -1.158
H11 0.889 -1.600 -1.158

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.50311.50311.89041.89042.50402.50402.50332.50332.50332.5033
H21.50312.42092.77962.77963.05043.05043.70423.06863.06863.7042
H31.50312.42092.77962.77963.05043.05043.06863.70423.70423.0686
C41.89042.77962.77963.12751.09864.07821.09911.09913.34923.3492
C51.89042.77962.77963.12754.07821.09863.34923.34921.09911.0991
H62.50403.05043.05041.09864.07824.93181.77721.77724.35224.3522
H72.50403.05043.05044.07821.09864.93184.35224.35221.77721.7772
H82.50333.70423.06861.09913.34921.77724.35221.77813.66123.2004
H92.50333.06863.70421.09913.34921.77724.35221.77813.20043.6612
H102.50333.06863.70423.34921.09914.35221.77723.66123.20041.7781
H112.50333.70423.06863.34921.09914.35221.77723.20043.66121.7781

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.013 Si1 C4 H8 110.932
Si1 C4 H9 110.932 Si1 C5 H7 111.013
Si1 C5 H10 110.932 Si1 C5 H11 110.932
H2 Si1 H3 107.280 H2 Si1 C4 109.459
H2 Si1 C5 109.459 H3 Si1 C4 109.459
H3 Si1 C5 109.459 C4 Si1 C5 111.626
H6 C4 H8 107.926 H6 C4 H9 107.926
H7 C5 H10 107.926 H7 C5 H11 107.926
H8 C4 H9 107.978 H10 C5 H11 107.978
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.250      
2 H -0.055      
3 H -0.055      
4 C -0.371      
5 C -0.371      
6 H 0.103      
7 H 0.103      
8 H 0.099      
9 H 0.099      
10 H 0.099      
11 H 0.099      


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 -0.826 0.826
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.749 0.000 0.000
y 0.000 -28.632 0.000
z 0.000 0.000 -30.329
Traceless
 xyz
x -0.269 0.000 0.000
y 0.000 1.407 0.000
z 0.000 0.000 -1.138
Polar
3z2-r2-2.276
x2-y2-1.117
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.389 0.000 0.000
y 0.000 8.877 0.000
z 0.000 0.000 7.972


<r2> (average value of r2) Å2
<r2> 93.231
(<r2>)1/2 9.656