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

using model chemistry: MP2=FULL/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 MP2=FULL/STO-3G
 hartrees
Energy at 0K-365.255995
Energy at 298.15K-365.264083
Nuclear repulsion energy114.206001
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/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3549 3155 2.93      
2 A1 3372 2997 0.54      
3 A1 2758 2452 20.25      
4 A1 1755 1560 0.32      
5 A1 1581 1406 0.50      
6 A1 1185 1054 134.89      
7 A1 1045 929 32.80      
8 A1 777 691 0.75      
9 A1 245 218 2.97      
10 A2 3549 3155 0.00      
11 A2 1751 1556 0.00      
12 A2 1082 962 0.00      
13 A2 760 675 0.00      
14 A2 138 122 0.00      
15 B1 3549 3155 4.61      
16 B1 2794 2484 29.60      
17 B1 1754 1559 1.30      
18 B1 1065 947 71.08      
19 B1 572 509 23.52      
20 B1 149 132 0.05      
21 B2 3548 3154 1.10      
22 B2 3373 2998 1.09      
23 B2 1753 1558 0.02      
24 B2 1574 1399 0.17      
25 B2 1112 989 258.33      
26 B2 870 774 4.21      
27 B2 834 742 28.08      

Unscaled Zero Point Vibrational Energy (zpe) 23246.7 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 20664.0 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/STO-3G
ABC
0.56059 0.19681 0.16223

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.554
H2 -1.165 0.000 1.398
H3 1.165 0.000 1.398
C4 0.000 1.546 -0.510
C5 0.000 -1.546 -0.510
H6 0.000 2.457 0.108
H7 0.000 -2.457 0.108
H8 0.887 1.590 -1.160
H9 -0.887 1.590 -1.160
H10 -0.887 -1.590 -1.160
H11 0.887 -1.590 -1.160

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.43891.43891.87701.87702.49692.49692.50002.50002.50002.5000
H21.43892.32982.71852.71853.00963.00963.64433.02473.02473.6443
H31.43892.32982.71852.71853.00963.00963.02473.64433.64433.0247
C41.87702.71852.71853.09291.10034.05061.10021.10023.32333.3233
C51.87702.71852.71853.09294.05061.10033.32333.32331.10021.1002
H62.49693.00963.00961.10034.05064.91361.77361.77364.33224.3322
H72.49693.00963.00964.05061.10034.91364.33224.33221.77361.7736
H82.50003.64433.02471.10023.32331.77364.33221.77363.64073.1794
H92.50003.02473.64431.10023.32331.77364.33221.77363.17943.6407
H102.50003.02473.64433.32331.10024.33221.77363.64073.17941.7736
H112.50003.64433.02473.32331.10024.33221.77363.17943.64071.7736

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.303 Si1 C4 H8 111.540
Si1 C4 H9 111.540 Si1 C5 H7 111.303
Si1 C5 H10 111.540 Si1 C5 H11 111.540
H2 Si1 H3 108.115 H2 Si1 C4 109.430
H2 Si1 C5 109.430 H3 Si1 C4 109.430
H3 Si1 C5 109.430 C4 Si1 C5 110.954
H6 C4 H8 107.410 H6 C4 H9 107.410
H7 C5 H10 107.410 H7 C5 H11 107.410
H8 C4 H9 107.411 H10 C5 H11 107.411
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability