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

using model chemistry: MP2=FULL/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 MP2=FULL/3-21G*
 hartrees
Energy at 0K-367.739599
Energy at 298.15K-367.747678
Nuclear repulsion energy113.444433
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=FULL/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 3143 2980 13.17      
2 A1 3063 2904 2.86      
3 A1 2311 2190 117.12      
4 A1 1566 1485 3.26      
5 A1 1410 1336 15.93      
6 A1 1017 964 137.90      
7 A1 940 891 27.32      
8 A1 674 639 4.02      
9 A1 212 201 0.67      
10 A2 3139 2976 0.00      
11 A2 1558 1477 0.00      
12 A2 953 903 0.00      
13 A2 632 599 0.00      
14 A2 164 155 0.00      
15 B1 3141 2977 21.86      
16 B1 2310 2190 168.52      
17 B1 1570 1488 9.97      
18 B1 961 911 92.13      
19 B1 483 457 12.73      
20 B1 179 169 0.01      
21 B2 3143 2980 6.35      
22 B2 3064 2905 4.48      
23 B2 1560 1479 1.99      
24 B2 1405 1332 35.53      
25 B2 988 936 264.68      
26 B2 749 710 13.08      
27 B2 697 661 16.51      

Unscaled Zero Point Vibrational Energy (zpe) 20514.0 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 19447.3 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=FULL/3-21G*
ABC
0.55511 0.19386 0.16029

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.550
H2 -1.199 0.000 1.431
H3 1.199 0.000 1.431
C4 0.000 1.560 -0.513
C5 0.000 -1.560 -0.513
H6 0.000 2.462 0.111
H7 0.000 -2.462 0.111
H8 0.888 1.593 -1.157
H9 -0.888 1.593 -1.157
H10 -0.888 -1.593 -1.157
H11 0.888 -1.593 -1.157

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48781.48781.88801.88802.50112.50112.49802.49802.49802.4980
H21.48782.39812.76602.76603.04003.04003.68653.05473.05473.6865
H31.48782.39812.76602.76603.04003.04003.05473.68653.68653.0547
C41.88802.76602.76603.12061.09704.07081.09741.09743.33863.3386
C51.88802.76602.76603.12064.07081.09703.33863.33861.09741.0974
H62.50113.04003.04001.09704.07084.92461.77571.77574.34084.3408
H72.50113.04003.04004.07081.09704.92464.34084.34081.77571.7757
H82.49803.68653.05471.09743.33861.77574.34081.77593.64743.1859
H92.49803.05473.68651.09743.33861.77574.34081.77593.18593.6474
H102.49803.05473.68653.33861.09744.34081.77573.64743.18591.7759
H112.49803.68653.05473.33861.09744.34081.77573.18593.64741.7759

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.039 Si1 C4 H8 110.795
Si1 C4 H9 110.795 Si1 C5 H7 111.039
Si1 C5 H10 110.795 Si1 C5 H11 110.795
H2 Si1 H3 107.405 H2 Si1 C4 109.470
H2 Si1 C5 109.470 H3 Si1 C4 109.470
H3 Si1 C5 109.470 C4 Si1 C5 111.465
H6 C4 H8 108.036 H6 C4 H9 108.036
H7 C5 H10 108.036 H7 C5 H11 108.036
H8 C4 H9 108.019 H10 C5 H11 108.019
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability