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: PBEPBE/3-21G

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/3-21G
 hartrees
Energy at 0K-368.276102
Energy at 298.15K-368.283896
Nuclear repulsion energy111.628945
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/3-21G
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 3073 3045 10.55      
2 A1 2986 2959 3.70      
3 A1 2102 2083 111.49      
4 A1 1493 1479 6.05      
5 A1 1320 1308 12.57      
6 A1 915 907 125.59      
7 A1 906 898 2.56      
8 A1 632 626 2.24      
9 A1 190 189 0.47      
10 A2 3071 3043 0.00      
11 A2 1484 1470 0.00      
12 A2 901 892 0.00      
13 A2 591 586 0.00      
14 A2 147 146 0.00      
15 B1 3072 3044 17.72      
16 B1 2109 2090 155.58      
17 B1 1497 1483 14.39      
18 B1 913 905 84.26      
19 B1 437 433 9.34      
20 B1 159 158 0.00      
21 B2 3073 3045 4.55      
22 B2 2987 2959 6.92      
23 B2 1485 1472 3.99      
24 B2 1312 1300 28.12      
25 B2 900 891 190.26      
26 B2 712 706 11.08      
27 B2 659 653 24.00      

Unscaled Zero Point Vibrational Energy (zpe) 19561.6 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 19383.6 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/3-21G
ABC
0.54146 0.18621 0.15440

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.555
H2 -1.221 0.000 1.455
H3 1.221 0.000 1.455
C4 0.000 1.595 -0.521
C5 0.000 -1.595 -0.521
H6 0.000 2.494 0.119
H7 0.000 -2.494 0.119
H8 0.896 1.627 -1.166
H9 -0.896 1.627 -1.166
H10 -0.896 -1.627 -1.166
H11 0.896 -1.627 -1.166

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.51701.51701.92471.92472.53192.53192.53222.53222.53222.5322
H21.51702.44242.81842.81843.08163.08163.74163.10223.10223.7416
H31.51702.44242.81842.81843.08163.08163.10223.74163.74163.1022
C41.92472.81842.81843.19071.10394.13941.10411.10413.40583.4058
C51.92472.81842.81843.19074.13941.10393.40583.40581.10411.1041
H62.53193.08163.08161.10394.13944.98831.79101.79104.40874.4087
H72.53193.08163.08164.13941.10394.98834.40874.40871.79101.7910
H82.53223.74163.10221.10413.40581.79104.40871.79153.71403.2533
H92.53223.10223.74161.10413.40581.79104.40871.79153.25333.7140
H102.53223.10223.74163.40581.10414.40871.79103.71403.25331.7915
H112.53223.74163.10223.40581.10414.40871.79103.25333.71401.7915

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 110.495 Si1 C4 H8 110.500
Si1 C4 H9 110.500 Si1 C5 H7 110.495
Si1 C5 H10 110.500 Si1 C5 H11 110.500
H2 Si1 H3 107.223 H2 Si1 C4 109.383
H2 Si1 C5 109.383 H3 Si1 C4 109.383
H3 Si1 C5 109.383 C4 Si1 C5 111.970
H6 C4 H8 108.418 H6 C4 H9 108.418
H7 C5 H10 108.418 H7 C5 H11 108.418
H8 C4 H9 108.439 H10 C5 H11 108.439
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.770      
2 H -0.102      
3 H -0.102      
4 C -0.946      
5 C -0.946      
6 H 0.224      
7 H 0.224      
8 H 0.219      
9 H 0.219      
10 H 0.219      
11 H 0.219      


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 -0.781 0.781
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.728 0.000 0.000
y 0.000 -28.435 0.000
z 0.000 0.000 -30.071
Traceless
 xyz
x -0.475 0.000 0.000
y 0.000 1.465 0.000
z 0.000 0.000 -0.989
Polar
3z2-r2-1.979
x2-y2-1.293
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.887 0.000 0.000
y 0.000 7.005 0.000
z 0.000 0.000 6.330


<r2> (average value of r2) Å2
<r2> 95.411
(<r2>)1/2 9.768