return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: M06-2X/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/6-31G(2df,p)
 hartrees
Energy at 0K-370.448126
Energy at 298.15K-370.456061
HF Energy-370.448126
Nuclear repulsion energy114.148225
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 M06-2X/6-31G(2df,p)
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 3162 3012 7.17      
2 A1 3069 2923 2.18      
3 A1 2224 2118 98.42      
4 A1 1468 1399 1.40      
5 A1 1294 1232 9.10      
6 A1 976 930 98.49      
7 A1 860 819 34.90      
8 A1 658 627 4.45      
9 A1 204 194 0.48      
10 A2 3156 3006 0.00      
11 A2 1463 1394 0.00      
12 A2 902 859 0.00      
13 A2 589 561 0.00      
14 A2 174 165 0.00      
15 B1 3157 3007 13.40      
16 B1 2224 2118 136.83      
17 B1 1476 1406 5.98      
18 B1 884 842 72.59      
19 B1 465 443 8.38      
20 B1 186 177 0.01      
21 B2 3163 3012 3.97      
22 B2 3070 2924 2.20      
23 B2 1463 1393 1.02      
24 B2 1289 1227 22.87      
25 B2 942 897 226.46      
26 B2 729 694 17.75      
27 B2 649 618 8.12      

Unscaled Zero Point Vibrational Energy (zpe) 19947.7 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 18998.2 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 M06-2X/6-31G(2df,p)
ABC
0.55569 0.19780 0.16292

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.549
H2 -1.199 0.000 1.425
H3 1.199 0.000 1.425
C4 0.000 1.547 -0.512
C5 0.000 -1.547 -0.512
H6 0.000 2.446 0.109
H7 0.000 -2.446 0.109
H8 0.884 1.578 -1.153
H9 -0.884 1.578 -1.153
H10 -0.884 -1.578 -1.153
H11 0.884 -1.578 -1.153

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48491.48491.87521.87522.48492.48492.48372.48372.48372.4837
H21.48492.39742.75312.75313.02483.02483.67113.03903.03903.6711
H31.48492.39742.75312.75313.02483.02483.03903.67113.67113.0390
C41.87522.75312.75313.09341.09264.04041.09301.09303.31043.3104
C51.87522.75312.75313.09344.04041.09263.31043.31041.09301.0930
H62.48493.02483.02481.09264.04044.89141.76871.76874.30904.3090
H72.48493.02483.02484.04041.09264.89144.30904.30901.76871.7687
H82.48373.67113.03901.09303.31041.76874.30901.76893.61833.1564
H92.48373.03903.67111.09303.31041.76874.30901.76893.15643.6183
H102.48373.03903.67113.31041.09304.30901.76873.61833.15641.7689
H112.48373.67113.03903.31041.09304.30901.76873.15643.61831.7689

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 110.938 Si1 C4 H8 110.828
Si1 C4 H9 110.828 Si1 C5 H7 110.938
Si1 C5 H10 110.828 Si1 C5 H11 110.828
H2 Si1 H3 107.657 H2 Si1 C4 109.494
H2 Si1 C5 109.494 H3 Si1 C4 109.494
H3 Si1 C5 109.494 C4 Si1 C5 111.139
H6 C4 H8 108.046 H6 C4 H9 108.046
H7 C5 H10 108.046 H7 C5 H11 108.046
H8 C4 H9 108.036 H10 C5 H11 108.036
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.211      
2 H -0.013      
3 H -0.013      
4 C -0.529      
5 C -0.529      
6 H 0.148      
7 H 0.148      
8 H 0.144      
9 H 0.144      
10 H 0.144      
11 H 0.144      


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 -0.754 0.754
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.112 0.000 0.000
y 0.000 -28.031 0.000
z 0.000 0.000 -29.566
Traceless
 xyz
x -0.314 0.000 0.000
y 0.000 1.308 0.000
z 0.000 0.000 -0.994
Polar
3z2-r2-1.989
x2-y2-1.081
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.297 0.000 0.000
y 0.000 7.447 0.000
z 0.000 0.000 6.749


<r2> (average value of r2) Å2
<r2> 91.326
(<r2>)1/2 9.556