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/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 PBEPBE/cc-pVDZ
 hartrees
Energy at 0K-370.244542
Energy at 298.15K-370.252258
Nuclear repulsion energy112.481718
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/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 3073 3056 7.84      
2 A1 2978 2961 4.88      
3 A1 2119 2106 108.79      
4 A1 1389 1381 1.49      
5 A1 1219 1212 5.42      
6 A1 910 905 76.77      
7 A1 830 825 37.37      
8 A1 631 628 3.85      
9 A1 196 195 0.26      
10 A2 3069 3051 0.00      
11 A2 1380 1372 0.00      
12 A2 857 852 0.00      
13 A2 560 556 0.00      
14 A2 157 156 0.00      
15 B1 3070 3052 13.51      
16 B1 2123 2111 143.19      
17 B1 1394 1386 6.37      
18 B1 846 841 66.79      
19 B1 442 439 6.93      
20 B1 170 169 0.00      
21 B2 3074 3056 4.00      
22 B2 2978 2961 7.64      
23 B2 1382 1374 1.04      
24 B2 1212 1205 14.61      
25 B2 875 870 199.01      
26 B2 702 698 14.56      
27 B2 619 616 9.39      

Unscaled Zero Point Vibrational Energy (zpe) 19127.2 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 19016.3 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/cc-pVDZ
ABC
0.54618 0.19094 0.15807

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.552
H2 -1.221 0.000 1.448
H3 1.221 0.000 1.448
C4 0.000 1.571 -0.516
C5 0.000 -1.571 -0.516
H6 0.000 2.481 0.118
H7 0.000 -2.481 0.118
H8 0.898 1.607 -1.167
H9 -0.898 1.607 -1.167
H10 -0.898 -1.607 -1.167
H11 0.898 -1.607 -1.167

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.51431.51431.89951.89952.51852.51852.51802.51802.51802.5180
H21.51432.44152.79552.79553.06813.06813.72893.08573.08573.7289
H31.51432.44152.79552.79553.06813.06813.08573.72893.72893.0857
C41.89952.79552.79553.14181.10884.10091.10931.10933.36543.3654
C51.89952.79552.79553.14184.10091.10883.36543.36541.10931.1093
H62.51853.06813.06811.10884.10094.96151.79431.79434.37754.3775
H72.51853.06813.06814.10091.10884.96154.37754.37751.79431.7943
H82.51803.72893.08571.10933.36541.79434.37751.79533.68093.2133
H92.51803.08573.72891.10933.36541.79434.37751.79533.21333.6809
H102.51803.08573.72893.36541.10934.37751.79433.68093.21331.7953
H112.51803.72893.08573.36541.10934.37751.79433.21333.68091.7953

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 110.935 Si1 C4 H8 110.882
Si1 C4 H9 110.882 Si1 C5 H7 110.935
Si1 C5 H10 110.882 Si1 C5 H11 110.882
H2 Si1 H3 107.442 H2 Si1 C4 109.430
H2 Si1 C5 109.430 H3 Si1 C4 109.430
H3 Si1 C5 109.430 C4 Si1 C5 111.588
H6 C4 H8 107.988 H6 C4 H9 107.988
H7 C5 H10 107.988 H7 C5 H11 107.988
H8 C4 H9 108.043 H10 C5 H11 108.043
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.200      
2 H -0.053      
3 H -0.053      
4 C -0.208      
5 C -0.208      
6 H 0.057      
7 H 0.057      
8 H 0.052      
9 H 0.052      
10 H 0.052      
11 H 0.052      


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 -0.842 0.842
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.488 0.000 0.000
y 0.000 -28.219 0.000
z 0.000 0.000 -29.992
Traceless
 xyz
x -0.382 0.000 0.000
y 0.000 1.521 0.000
z 0.000 0.000 -1.138
Polar
3z2-r2-2.277
x2-y2-1.269
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.823 0.000 0.000
y 0.000 8.090 0.000
z 0.000 0.000 7.328


<r2> (average value of r2) Å2
<r2> 93.832
(<r2>)1/2 9.687