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: HF/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/6-31+G**
 hartrees
Energy at 0K-369.334768
Energy at 298.15K-369.342879
Nuclear repulsion energy113.718757
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 HF/6-31+G**
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 3244 2933 27.11      
2 A1 3169 2865 8.87      
3 A1 2329 2106 178.18      
4 A1 1584 1432 3.59      
5 A1 1428 1292 15.30      
6 A1 1053 952 156.00      
7 A1 933 844 30.78      
8 A1 679 614 6.10      
9 A1 221 200 1.85      
10 A2 3239 2929 0.00      
11 A2 1575 1424 0.00      
12 A2 964 871 0.00      
13 A2 631 571 0.00      
14 A2 155 140 0.00      
15 B1 3241 2931 44.54      
16 B1 2316 2094 260.80      
17 B1 1586 1434 10.37      
18 B1 962 870 90.03      
19 B1 501 453 23.57      
20 B1 174 157 0.02      
21 B2 3244 2933 14.92      
22 B2 3168 2865 17.22      
23 B2 1578 1427 1.84      
24 B2 1423 1287 37.93      
25 B2 1012 915 310.79      
26 B2 754 681 17.05      
27 B2 701 634 21.41      

Unscaled Zero Point Vibrational Energy (zpe) 20932.4 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 18927.1 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 HF/6-31+G**
ABC
0.55752 0.19420 0.16045

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.551
H2 -1.195 0.000 1.426
H3 1.195 0.000 1.426
C4 0.000 1.560 -0.513
C5 0.000 -1.560 -0.513
H6 0.000 2.454 0.103
H7 0.000 -2.454 0.103
H8 0.878 1.598 -1.153
H9 -0.878 1.598 -1.153
H10 -0.878 -1.598 -1.153
H11 0.878 -1.598 -1.153

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48151.48151.88801.88802.49482.49482.49552.49552.49552.4955
H21.48152.39072.76072.76073.03353.03353.67473.05043.05043.6747
H31.48152.39072.76072.76073.03353.03353.05043.67473.67473.0504
C41.88802.76072.76073.11931.08664.06111.08711.08713.33943.3394
C51.88802.76072.76073.11934.06111.08663.33943.33941.08711.0871
H62.49483.03353.03351.08664.06114.90881.75581.75584.33274.3327
H72.49483.03353.03354.06111.08664.90884.33274.33271.75581.7558
H82.49553.67473.05041.08713.33941.75584.33271.75633.64693.1962
H92.49553.05043.67471.08713.33941.75584.33271.75633.19623.6469
H102.49553.05043.67473.33941.08714.33271.75583.64693.19621.7563
H112.49553.67473.05043.33941.08714.33271.75583.19623.64691.7563

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.125 Si1 C4 H8 111.150
Si1 C4 H9 111.150 Si1 C5 H7 111.125
Si1 C5 H10 111.150 Si1 C5 H11 111.150
H2 Si1 H3 107.583 H2 Si1 C4 109.446
H2 Si1 C5 109.446 H3 Si1 C4 109.446
H3 Si1 C5 109.446 C4 Si1 C5 111.395
H6 C4 H8 107.744 H6 C4 H9 107.744
H7 C5 H10 107.744 H7 C5 H11 107.744
H8 C4 H9 107.762 H10 C5 H11 107.762
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.912      
2 H -0.197      
3 H -0.197      
4 C -0.691      
5 C -0.691      
6 H 0.147      
7 H 0.147      
8 H 0.143      
9 H 0.143      
10 H 0.143      
11 H 0.143      


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 -0.652 0.652
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.057 0.000 0.000
y 0.000 -29.570 0.000
z 0.000 0.000 -30.653
Traceless
 xyz
x 0.054 0.000 0.000
y 0.000 0.785 0.000
z 0.000 0.000 -0.839
Polar
3z2-r2-1.679
x2-y2-0.487
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.361 0.000 0.000
y 0.000 7.210 0.000
z 0.000 0.000 6.697


<r2> (average value of r2) Å2
<r2> 93.004
(<r2>)1/2 9.644