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: CID/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 CID/3-21G*
 hartrees
Energy at 0K-367.735680
Energy at 298.15K-367.743769
Nuclear repulsion energy113.435675
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 CID/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 3148 2929 16.25      
2 A1 3077 2863 4.08      
3 A1 2313 2153 119.19      
4 A1 1575 1465 3.90      
5 A1 1427 1328 17.45      
6 A1 1020 949 142.26      
7 A1 946 880 26.38      
8 A1 678 631 4.38      
9 A1 215 201 0.86      
10 A2 3143 2925 0.00      
11 A2 1567 1458 0.00      
12 A2 957 890 0.00      
13 A2 637 593 0.00      
14 A2 159 148 0.00      
15 B1 3145 2926 26.64      
16 B1 2310 2150 170.80      
17 B1 1578 1468 10.95      
18 B1 968 901 94.79      
19 B1 488 454 14.30      
20 B1 173 161 0.01      
21 B2 3148 2929 8.17      
22 B2 3075 2861 6.57      
23 B2 1569 1460 2.30      
24 B2 1423 1324 39.75      
25 B2 993 924 268.62      
26 B2 753 701 13.81      
27 B2 704 655 17.61      

Unscaled Zero Point Vibrational Energy (zpe) 20593.8 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 19162.5 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 CID/3-21G*
ABC
0.55509 0.19374 0.16017

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.550
H2 -1.199 0.000 1.431
H3 1.199 0.000 1.431
C4 0.000 1.561 -0.513
C5 0.000 -1.561 -0.513
H6 0.000 2.462 0.110
H7 0.000 -2.462 0.110
H8 0.886 1.596 -1.157
H9 -0.886 1.596 -1.157
H10 -0.886 -1.596 -1.157
H11 0.886 -1.596 -1.157

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48781.48781.88861.88862.50152.50152.49952.49952.49952.4995
H21.48782.39842.76642.76643.04083.04083.68713.05653.05653.6871
H31.48782.39842.76642.76643.04083.04083.05653.68713.68713.0565
C41.88862.76642.76643.12151.09594.07111.09641.09643.34113.3411
C51.88862.76642.76643.12154.07111.09593.34113.34111.09641.0964
H62.50153.04083.04081.09594.07114.92481.77291.77294.34264.3426
H72.50153.04083.04084.07111.09594.92484.34264.34261.77291.7729
H82.49953.68713.05651.09643.34111.77294.34261.77293.65053.1911
H92.49953.05653.68711.09643.34111.77294.34261.77293.19113.6505
H102.49953.05653.68713.34111.09644.34261.77293.65053.19111.7729
H112.49953.68713.05653.34111.09644.34261.77293.19113.65051.7729

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.091 Si1 C4 H8 110.922
Si1 C4 H9 110.922 Si1 C5 H7 111.091
Si1 C5 H10 110.922 Si1 C5 H11 110.922
H2 Si1 H3 107.421 H2 Si1 C4 109.467
H2 Si1 C5 109.467 H3 Si1 C4 109.467
H3 Si1 C5 109.467 C4 Si1 C5 111.464
H6 C4 H8 107.934 H6 C4 H9 107.934
H7 C5 H10 107.934 H7 C5 H11 107.934
H8 C4 H9 107.902 H10 C5 H11 107.902
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability