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: BLYP/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 BLYP/cc-pVDZ
 hartrees
Energy at 0K-370.448988
Energy at 298.15K-370.456730
Nuclear repulsion energy112.142080
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 BLYP/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 3033 3038 14.93      
2 A1 2954 2959 6.86      
3 A1 2109 2112 115.49      
4 A1 1403 1405 0.76      
5 A1 1237 1239 3.26      
6 A1 927 929 85.61      
7 A1 837 839 33.74      
8 A1 617 618 4.40      
9 A1 199 199 0.40      
10 A2 3029 3033 0.00      
11 A2 1394 1396 0.00      
12 A2 867 868 0.00      
13 A2 570 571 0.00      
14 A2 155 155 0.00      
15 B1 3030 3035 24.67      
16 B1 2112 2115 154.03      
17 B1 1407 1409 4.30      
18 B1 855 856 64.38      
19 B1 449 450 8.76      
20 B1 170 170 0.00      
21 B2 3033 3038 7.66      
22 B2 2954 2959 11.76      
23 B2 1396 1399 0.53      
24 B2 1230 1232 8.69      
25 B2 891 892 211.98      
26 B2 687 688 17.19      
27 B2 632 633 10.88      

Unscaled Zero Point Vibrational Energy (zpe) 19087.1 cm-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 19117.7 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 BLYP/cc-pVDZ
ABC
0.54416 0.18919 0.15666

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.554
H2 -1.218 0.000 1.447
H3 1.218 0.000 1.447
C4 0.000 1.579 -0.517
C5 0.000 -1.579 -0.517
H6 0.000 2.490 0.116
H7 0.000 -2.490 0.116
H8 0.898 1.618 -1.169
H9 -0.898 1.618 -1.169
H10 -0.898 -1.618 -1.169
H11 0.898 -1.618 -1.169

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.51021.51021.90821.90822.52772.52772.52832.52832.52832.5283
H21.51022.43602.79922.79923.07443.07443.73333.09273.09273.7333
H31.51022.43602.79922.79923.07443.07443.09273.73333.73333.0927
C41.90822.79922.79923.15771.10954.11741.10991.10993.38343.3834
C51.90822.79922.79923.15774.11741.10953.38343.38341.10991.1099
H62.52773.07443.07441.10954.11744.97901.79401.79404.39624.3962
H72.52773.07443.07444.11741.10954.97904.39624.39621.79401.7940
H82.52833.73333.09271.10993.38341.79404.39621.79503.69983.2352
H92.52833.09273.73331.10993.38341.79404.39621.79503.23523.6998
H102.52833.09273.73333.38341.10994.39621.79403.69983.23521.7950
H112.52833.73333.09273.38341.10994.39621.79403.23523.69981.7950

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 110.995 Si1 C4 H8 111.020
Si1 C4 H9 111.020 Si1 C5 H7 110.995
Si1 C5 H10 111.020 Si1 C5 H11 111.020
H2 Si1 H3 107.512 H2 Si1 C4 109.393
H2 Si1 C5 109.393 H3 Si1 C4 109.393
H3 Si1 C5 109.393 C4 Si1 C5 111.663
H6 C4 H8 107.868 H6 C4 H9 107.868
H7 C5 H10 107.868 H7 C5 H11 107.868
H8 C4 H9 107.928 H10 C5 H11 107.928
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.262      
2 H -0.085      
3 H -0.085      
4 C -0.122      
5 C -0.122      
6 H 0.029      
7 H 0.029      
8 H 0.024      
9 H 0.024      
10 H 0.024      
11 H 0.024      


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 -0.791 0.791
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.733 0.000 0.000
y 0.000 -28.575 0.000
z 0.000 0.000 -30.237
Traceless
 xyz
x -0.327 0.000 0.000
y 0.000 1.410 0.000
z 0.000 0.000 -1.083
Polar
3z2-r2-2.166
x2-y2-1.158
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.794 0.000 0.000
y 0.000 8.098 0.000
z 0.000 0.000 7.301


<r2> (average value of r2) Å2
<r2> 94.596
(<r2>)1/2 9.726