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

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-367.606644
Energy at 298.15K-367.614631
Nuclear repulsion energy111.770507
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 MP2/3-21G
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 3163 3019 11.89      
2 A1 3080 2940 3.71      
3 A1 2177 2078 122.18      
4 A1 1567 1495 4.74      
5 A1 1411 1347 10.97      
6 A1 989 944 149.25      
7 A1 952 908 17.68      
8 A1 646 617 3.88      
9 A1 201 192 1.43      
10 A2 3161 3017 0.00      
11 A2 1559 1488 0.00      
12 A2 952 908 0.00      
13 A2 627 599 0.00      
14 A2 149 142 0.00      
15 B1 3162 3018 20.61      
16 B1 2174 2075 180.83      
17 B1 1569 1498 11.65      
18 B1 967 923 88.69      
19 B1 472 451 19.10      
20 B1 162 154 0.02      
21 B2 3163 3019 5.73      
22 B2 3081 2941 6.82      
23 B2 1560 1489 2.91      
24 B2 1404 1340 22.64      
25 B2 967 923 249.73      
26 B2 727 694 27.24      
27 B2 702 670 24.46      

Unscaled Zero Point Vibrational Energy (zpe) 20371.0 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 19444.1 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 MP2/3-21G
ABC
0.53792 0.18686 0.15433

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.562
H2 -1.216 0.000 1.450
H3 1.216 0.000 1.450
C4 0.000 1.594 -0.526
C5 0.000 -1.594 -0.526
H6 0.000 2.492 0.101
H7 0.000 -2.492 0.101
H8 0.888 1.621 -1.167
H9 -0.888 1.621 -1.167
H10 -0.888 -1.621 -1.167
H11 0.888 -1.621 -1.167

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.50551.50551.92941.92942.53432.53432.53112.53112.53112.5311
H21.50552.43192.81442.81443.08353.08353.72873.09573.09573.7287
H31.50552.43192.81442.81443.08353.08353.09573.72873.72873.0957
C41.92942.81442.81443.18701.09554.13331.09581.09583.39623.3962
C51.92942.81442.81443.18704.13331.09553.39623.39621.09581.0958
H62.53433.08353.08351.09554.13334.98401.77611.77614.39494.3949
H72.53433.08353.08354.13331.09554.98404.39494.39491.77611.7761
H82.53113.72873.09571.09583.39621.77614.39491.77643.69713.2424
H92.53113.09573.72871.09583.39621.77614.39491.77643.24243.6971
H102.53113.09573.72873.39621.09584.39491.77613.69713.24241.7764
H112.53113.72873.09573.39621.09584.39491.77613.24243.69711.7764

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 110.786 Si1 C4 H8 110.534
Si1 C4 H9 110.534 Si1 C5 H7 110.786
Si1 C5 H10 110.534 Si1 C5 H11 110.534
H2 Si1 H3 107.730 H2 Si1 C4 109.418
H2 Si1 C5 109.418 H3 Si1 C4 109.418
H3 Si1 C5 109.418 C4 Si1 C5 111.364
H6 C4 H8 108.301 H6 C4 H9 108.301
H7 C5 H10 108.301 H7 C5 H11 108.301
H8 C4 H9 108.299 H10 C5 H11 108.299
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability