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/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 QCISD/3-21G*
 hartrees
Energy at 0K-367.770196
Energy at 298.15K-367.778212
Nuclear repulsion energy113.031372
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/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 2954 17.83      
2 A1 3001 2884 4.77      
3 A1 2265 2177 106.15      
4 A1 1546 1485 3.14      
5 A1 1398 1343 13.79      
6 A1 994 955 128.27      
7 A1 930 894 22.57      
8 A1 664 638 4.08      
9 A1 210 202 0.70      
10 A2 3068 2949 0.00      
11 A2 1537 1478 0.00      
12 A2 938 902 0.00      
13 A2 625 601 0.00      
14 A2 158 152 0.00      
15 B1 3069 2950 29.29      
16 B1 2265 2177 151.05      
17 B1 1549 1489 9.37      
18 B1 950 913 85.10      
19 B1 478 459 12.47      
20 B1 171 164 0.01      
21 B2 3073 2953 9.20      
22 B2 3001 2885 7.70      
23 B2 1540 1480 1.97      
24 B2 1393 1339 30.77      
25 B2 969 931 241.81      
26 B2 739 710 13.67      
27 B2 691 664 16.83      

Unscaled Zero Point Vibrational Energy (zpe) 20147.4 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 19363.7 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/3-21G*
ABC
0.55049 0.19262 0.15919

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.553
H2 -1.204 0.000 1.436
H3 1.204 0.000 1.436
C4 0.000 1.565 -0.515
C5 0.000 -1.565 -0.515
H6 0.000 2.472 0.110
H7 0.000 -2.472 0.110
H8 0.891 1.599 -1.163
H9 -0.891 1.599 -1.163
H10 -0.891 -1.599 -1.163
H11 0.891 -1.599 -1.163

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.49341.49341.89441.89442.51112.51112.50862.50862.50862.5086
H21.49342.40782.77582.77583.05253.05253.70133.06743.06743.7013
H31.49342.40782.77582.77583.05253.05253.06743.70133.70133.0674
C41.89442.77582.77583.12981.10154.08481.10211.10213.35023.3502
C51.89442.77582.77583.12984.08481.10153.35023.35021.10211.1021
H62.51113.05253.05251.10154.08484.94371.78211.78214.35734.3573
H72.51113.05253.05254.08481.10154.94374.35734.35731.78211.7821
H82.50863.70133.06741.10213.35021.78214.35731.78203.66113.1981
H92.50863.06743.70131.10213.35021.78214.35731.78203.19813.6611
H102.50863.06743.70133.35021.10214.35731.78213.66113.19811.7820
H112.50863.70133.06743.35021.10214.35731.78213.19813.66111.7820

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.120 Si1 C4 H8 110.904
Si1 C4 H9 110.904 Si1 C5 H7 111.120
Si1 C5 H10 110.904 Si1 C5 H11 110.904
H2 Si1 H3 107.448 H2 Si1 C4 109.478
H2 Si1 C5 109.478 H3 Si1 C4 109.478
H3 Si1 C5 109.478 C4 Si1 C5 111.395
H6 C4 H8 107.939 H6 C4 H9 107.939
H7 C5 H10 107.939 H7 C5 H11 107.939
H8 C4 H9 107.898 H10 C5 H11 107.898
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability