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: CISD/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 CISD/3-21G*
 hartrees
Energy at 0K-367.737251
Energy at 298.15K-367.745333
Nuclear repulsion energy113.408025
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 CISD/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 3140 2934 16.75      
2 A1 3070 2869 4.21      
3 A1 2310 2159 119.73      
4 A1 1573 1470 3.80      
5 A1 1425 1332 17.16      
6 A1 1018 951 141.33      
7 A1 944 882 26.21      
8 A1 676 632 4.43      
9 A1 215 201 0.85      
10 A2 3135 2930 0.00      
11 A2 1565 1462 0.00      
12 A2 955 893 0.00      
13 A2 636 594 0.00      
14 A2 159 149 0.00      
15 B1 3137 2931 27.46      
16 B1 2307 2155 171.56      
17 B1 1576 1473 10.76      
18 B1 966 903 93.81      
19 B1 488 456 14.21      
20 B1 173 162 0.01      
21 B2 3140 2934 8.46      
22 B2 3068 2867 6.78      
23 B2 1567 1464 2.25      
24 B2 1421 1328 39.01      
25 B2 991 926 267.30      
26 B2 752 703 14.04      
27 B2 703 657 17.58      

Unscaled Zero Point Vibrational Energy (zpe) 20554.8 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 19206.4 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 CISD/3-21G*
ABC
0.55478 0.19366 0.16010

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.551
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 2.463 0.110
H7 0.000 -2.463 0.110
H8 0.887 1.596 -1.158
H9 -0.887 1.596 -1.158
H10 -0.887 -1.596 -1.158
H11 0.887 -1.596 -1.158

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48791.48791.88901.88902.50222.50222.50022.50022.50022.5002
H21.48792.39872.76692.76693.04163.04163.68793.05723.05723.6879
H31.48792.39872.76692.76693.04163.04163.05723.68793.68793.0572
C41.88902.76692.76693.12211.09634.07211.09681.09683.34183.3418
C51.88902.76692.76693.12214.07211.09633.34183.34181.09681.0968
H62.50223.04163.04161.09634.07214.92621.77341.77344.34384.3438
H72.50223.04163.04164.07211.09634.92624.34384.34381.77341.7734
H82.50023.68793.05721.09683.34181.77344.34381.77353.65143.1918
H92.50023.05723.68791.09683.34181.77344.34381.77353.19183.6514
H102.50023.05723.68793.34181.09684.34381.77343.65143.19181.7735
H112.50023.68793.05723.34181.09684.34381.77343.19183.65141.7735

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.098 Si1 C4 H8 110.926
Si1 C4 H9 110.926 Si1 C5 H7 111.098
Si1 C5 H10 110.926 Si1 C5 H11 110.926
H2 Si1 H3 107.425 H2 Si1 C4 109.467
H2 Si1 C5 109.467 H3 Si1 C4 109.467
H3 Si1 C5 109.467 C4 Si1 C5 111.458
H6 C4 H8 107.928 H6 C4 H9 107.928
H7 C5 H10 107.928 H7 C5 H11 107.928
H8 C4 H9 107.896 H10 C5 H11 107.896
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability