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

using model chemistry: wB97X-D/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/TZVP
 hartrees
Energy at 0K-370.539467
Energy at 298.15K-370.547294
HF Energy-370.539467
Nuclear repulsion energy113.705564
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 wB97X-D/TZVP
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 3140 2999 11.79      
2 A1 3053 2915 4.93      
3 A1 2148 2051 121.38      
4 A1 1466 1400 4.58      
5 A1 1307 1248 15.75      
6 A1 968 924 105.49      
7 A1 870 831 34.09      
8 A1 665 635 4.58      
9 A1 204 195 0.96      
10 A2 3135 2994 0.00      
11 A2 1467 1401 0.00      
12 A2 898 858 0.00      
13 A2 588 561 0.00      
14 A2 123 117 0.00      
15 B1 3136 2995 20.86      
16 B1 2142 2046 165.85      
17 B1 1479 1413 12.47      
18 B1 892 852 75.50      
19 B1 461 440 13.46      
20 B1 160 153 0.00      
21 B2 3140 2999 7.05      
22 B2 3053 2916 7.24      
23 B2 1460 1394 2.89      
24 B2 1301 1243 39.32      
25 B2 928 886 233.01      
26 B2 735 702 14.28      
27 B2 647 618 14.58      

Unscaled Zero Point Vibrational Energy (zpe) 19782.1 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 18891.9 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 wB97X-D/TZVP
ABC
0.55294 0.19561 0.16127

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.551
H2 -1.204 0.000 1.432
H3 1.204 0.000 1.432
C4 0.000 1.555 -0.514
C5 0.000 -1.555 -0.514
H6 0.000 2.453 0.106
H7 0.000 -2.453 0.106
H8 0.883 1.588 -1.155
H9 -0.883 1.588 -1.155
H10 -0.883 -1.588 -1.155
H11 0.883 -1.588 -1.155

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.49261.49261.88411.88412.49322.49322.49242.49242.49242.4924
H21.49262.40892.76662.76663.03763.03763.68433.05273.05273.6843
H31.49262.40892.76662.76663.03763.03763.05273.68433.68433.0527
C41.88412.76662.76663.10961.09174.05581.09211.09213.32723.3272
C51.88412.76662.76663.10964.05581.09173.32723.32721.09211.0921
H62.49323.03763.03761.09174.05584.90671.76631.76634.32504.3250
H72.49323.03763.03764.05581.09174.90674.32504.32501.76631.7663
H82.49243.68433.05271.09213.32721.76634.32501.76643.63463.1765
H92.49243.05273.68431.09213.32721.76634.32501.76643.17653.6346
H102.49243.05273.68433.32721.09214.32501.76633.63463.17651.7664
H112.49243.68433.05273.32721.09214.32501.76633.17653.63461.7664

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.003 Si1 C4 H8 110.919
Si1 C4 H9 110.919 Si1 C5 H7 111.003
Si1 C5 H10 110.919 Si1 C5 H11 110.919
H2 Si1 H3 107.603 H2 Si1 C4 109.486
H2 Si1 C5 109.486 H3 Si1 C4 109.486
H3 Si1 C5 109.486 C4 Si1 C5 111.222
H6 C4 H8 107.963 H6 C4 H9 107.963
H7 C5 H10 107.963 H7 C5 H11 107.963
H8 C4 H9 107.943 H10 C5 H11 107.943
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.510      
2 H -0.120      
3 H -0.120      
4 C -0.534      
5 C -0.534      
6 H 0.140      
7 H 0.140      
8 H 0.129      
9 H 0.129      
10 H 0.129      
11 H 0.129      


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 -0.720 0.720
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.508 0.000 0.000
y 0.000 -28.754 0.000
z 0.000 0.000 -30.142
Traceless
 xyz
x -0.060 0.000 0.000
y 0.000 1.071 0.000
z 0.000 0.000 -1.011
Polar
3z2-r2-2.023
x2-y2-0.754
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.946 0.000 0.000
y 0.000 8.008 0.000
z 0.000 0.000 7.385


<r2> (average value of r2) Å2
<r2> 92.362
(<r2>)1/2 9.611