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All results from a given calculation for SiH2(CH3)2 (dimethylsilane)

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-369.719276
Energy at 298.15K-369.727215
Nuclear repulsion energy113.290969
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 MP4/6-31G*
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 3144 3002        
2 A1 3055 2917        
3 A1 2243 2141        
4 A1 1513 1445        
5 A1 1365 1304        
6 A1 983 938        
7 A1 904 863        
8 A1 662 632        
9 A1 205 196        
10 A2 3139 2998        
11 A2 1505 1437        
12 A2 919 877        
13 A2 602 575        
14 A2 158 151        
15 B1 3141 2999        
16 B1 2245 2144        
17 B1 1516 1448        
18 B1 927 885        
19 B1 472 451        
20 B1 176 168        
21 B2 3144 3002        
22 B2 3055 2917        
23 B2 1507 1439        
24 B2 1359 1297        
25 B2 952 909        
26 B2 735 702        
27 B2 668 637        

Unscaled Zero Point Vibrational Energy (zpe) 20146.8 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 19236.2 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 MP4/6-31G*
ABC
0.54999 0.19413 0.16012

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.554
H2 -1.207 0.000 1.439
H3 1.207 0.000 1.439
C4 0.000 1.558 -0.515
C5 0.000 -1.558 -0.515
H6 0.000 2.466 0.101
H7 0.000 -2.466 0.101
H8 0.887 1.593 -1.162
H9 -0.887 1.593 -1.162
H10 -0.887 -1.593 -1.162
H11 0.887 -1.593 -1.162

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.49651.49651.88931.88932.50722.50722.50382.50382.50382.5038
H21.49652.41342.77502.77503.05383.05383.69943.06683.06683.6994
H31.49652.41342.77502.77503.05383.05383.06683.69943.69943.0668
C41.88932.77502.77503.11561.09784.07081.09821.09823.33683.3368
C51.88932.77502.77503.11564.07081.09783.33683.33681.09821.0982
H62.50723.05383.05381.09784.07084.93211.77331.77334.34304.3430
H72.50723.05383.05384.07081.09784.93214.34304.34301.77331.7733
H82.50383.69943.06681.09823.33681.77334.34301.77363.64703.1867
H92.50383.06683.69941.09823.33681.77334.34301.77363.18673.6470
H102.50383.06683.69943.33681.09824.34301.77333.64703.18671.7736
H112.50383.69943.06683.33681.09824.34301.77333.18673.64701.7736

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.369 Si1 C4 H8 111.096
Si1 C4 H9 111.096 Si1 C5 H7 111.369
Si1 C5 H10 111.096 Si1 C5 H11 111.096
H2 Si1 H3 107.486 H2 Si1 C4 109.549
H2 Si1 C5 109.549 H3 Si1 C4 109.549
H3 Si1 C5 109.549 C4 Si1 C5 111.086
H6 C4 H8 107.703 H6 C4 H9 107.703
H7 C5 H10 107.703 H7 C5 H11 107.703
H8 C4 H9 107.702 H10 C5 H11 107.702
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability