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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-369.729237
Energy at 298.15K-369.737227
Nuclear repulsion energy113.901550
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 MP2/6-31G**
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 3235 3029 11.76      
2 A1 3131 2933 2.66      
3 A1 2302 2155 139.58      
4 A1 1521 1425 1.61      
5 A1 1362 1276 12.02      
6 A1 1016 952 129.71      
7 A1 902 844 33.42      
8 A1 671 628 4.52      
9 A1 207 194 0.85      
10 A2 3231 3026 0.00      
11 A2 1512 1416 0.00      
12 A2 929 870 0.00      
13 A2 603 565 0.00      
14 A2 159 149 0.00      
15 B1 3232 3027 20.28      
16 B1 2302 2156 205.22      
17 B1 1525 1428 6.77      
18 B1 928 869 85.38      
19 B1 478 448 14.02      
20 B1 178 166 0.01      
21 B2 3235 3029 6.04      
22 B2 3132 2933 4.26      
23 B2 1515 1419 1.04      
24 B2 1357 1270 28.09      
25 B2 971 910 270.55      
26 B2 744 696 12.82      
27 B2 669 627 14.80      

Unscaled Zero Point Vibrational Energy (zpe) 20523.6 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 19220.4 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 MP2/6-31G**
ABC
0.55597 0.19582 0.16146

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.552
H2 -1.195 0.000 1.427
H3 1.195 0.000 1.427
C4 0.000 1.552 -0.514
C5 0.000 -1.552 -0.514
H6 0.000 2.453 0.098
H7 0.000 -2.453 0.098
H8 0.880 1.585 -1.155
H9 -0.880 1.585 -1.155
H10 -0.880 -1.585 -1.155
H11 0.880 -1.585 -1.155

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48071.48071.88301.88302.49492.49492.49012.49012.49012.4901
H21.48072.38982.75722.75723.03503.03503.67183.04553.04553.6718
H31.48072.38982.75722.75723.03503.03503.04553.67183.67183.0455
C41.88302.75722.75723.10451.08904.05191.08941.08943.32093.3209
C51.88302.75722.75723.10454.05191.08903.32093.32091.08941.0894
H62.49493.03503.03501.08904.05194.90641.76021.76024.31874.3187
H72.49493.03503.03504.05191.08904.90644.31874.31871.76021.7602
H82.49013.67183.04551.08943.32091.76024.31871.76033.62603.1700
H92.49013.04553.67181.08943.32091.76024.31871.76033.17003.6260
H102.49013.04553.67183.32091.08944.31871.76023.62603.17001.7603
H112.49013.67183.04553.32091.08944.31871.76023.17003.62601.7603

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.348 Si1 C4 H8 110.971
Si1 C4 H9 110.971 Si1 C5 H7 111.348
Si1 C5 H10 110.971 Si1 C5 H11 110.971
H2 Si1 H3 107.605 H2 Si1 C4 109.529
H2 Si1 C5 109.529 H3 Si1 C4 109.529
H3 Si1 C5 109.529 C4 Si1 C5 111.051
H6 C4 H8 107.803 H6 C4 H9 107.803
H7 C5 H10 107.803 H7 C5 H11 107.803
H8 C4 H9 107.786 H10 C5 H11 107.786
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability