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: QCISD/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/STO-3G
 hartrees
Energy at 0K-365.304190
Energy at 298.15K-365.312192
Nuclear repulsion energy113.582932
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 QCISD/STO-3G
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 3437 3437 4.13      
2 A1 3277 3277 1.01      
3 A1 2668 2668 14.58      
4 A1 1711 1711 0.27      
5 A1 1551 1551 0.13      
6 A1 1146 1146 119.57      
7 A1 1027 1027 28.89      
8 A1 761 761 0.52      
9 A1 239 239 2.87      
10 A2 3436 3436 0.00      
11 A2 1707 1707 0.00      
12 A2 1057 1057 0.00      
13 A2 743 743 0.00      
14 A2 134 134 0.00      
15 B1 3437 3437 6.40      
16 B1 2701 2701 21.39      
17 B1 1710 1710 1.09      
18 B1 1044 1044 62.64      
19 B1 557 557 22.29      
20 B1 144 144 0.05      
21 B2 3436 3436 1.71      
22 B2 3277 3277 2.26      
23 B2 1709 1709 0.03      
24 B2 1543 1543 0.01      
25 B2 1083 1083 224.22      
26 B2 853 853 4.76      
27 B2 816 816 28.83      

Unscaled Zero Point Vibrational Energy (zpe) 22602.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22602.5 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 QCISD/STO-3G
ABC
0.55341 0.19510 0.16074

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.557
H2 -1.174 0.000 1.407
H3 1.174 0.000 1.407
C4 0.000 1.552 -0.513
C5 0.000 -1.552 -0.513
H6 0.000 2.471 0.108
H7 0.000 -2.471 0.108
H8 0.893 1.596 -1.168
H9 -0.893 1.596 -1.168
H10 -0.893 -1.596 -1.168
H11 0.893 -1.596 -1.168

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.44911.44911.88551.88552.51112.51112.51402.51402.51402.5140
H21.44912.34782.73372.73373.02793.02793.66723.04203.04203.6672
H31.44912.34782.73372.73373.02793.02793.04203.66723.66723.0420
C41.88552.73372.73373.10491.10864.07081.10861.10863.33733.3373
C51.88552.73372.73373.10494.07081.10863.33733.33731.10861.1086
H62.51113.02793.02791.10864.07084.94131.78681.78684.35454.3545
H72.51113.02793.02794.07081.10864.94134.35454.35451.78681.7868
H82.51403.66723.04201.10863.33731.78684.35451.78663.65733.1913
H92.51403.04203.66721.10863.33731.78684.35451.78663.19133.6573
H102.51403.04203.66723.33731.10864.35451.78683.65733.19131.7866
H112.51403.66723.04203.33731.10864.35451.78683.19133.65731.7866

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.340 Si1 C4 H8 111.556
Si1 C4 H9 111.556 Si1 C5 H7 111.340
Si1 C5 H10 111.556 Si1 C5 H11 111.556
H2 Si1 H3 108.213 H2 Si1 C4 109.434
H2 Si1 C5 109.434 H3 Si1 C4 109.434
H3 Si1 C5 109.434 C4 Si1 C5 110.845
H6 C4 H8 107.391 H6 C4 H9 107.391
H7 C5 H10 107.391 H7 C5 H11 107.391
H8 C4 H9 107.374 H10 C5 H11 107.374
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability