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

using model chemistry: CID/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/6-311G*
 hartrees
Energy at 0K-369.718289
Energy at 298.15K-369.726295
Nuclear repulsion energy113.990475
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 CID/6-311G*
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 3188 2962 16.07      
2 A1 3106 2886 5.28      
3 A1 2259 2099 127.73      
4 A1 1533 1425 5.56      
5 A1 1384 1286 18.18      
6 A1 1006 934 132.64      
7 A1 909 844 32.51      
8 A1 681 632 4.95      
9 A1 214 199 1.43      
10 A2 3183 2958 0.00      
11 A2 1525 1417 0.00      
12 A2 932 866 0.00      
13 A2 613 570 0.00      
14 A2 151 140 0.00      
15 B1 3185 2959 27.88      
16 B1 2251 2091 179.01      
17 B1 1538 1429 14.52      
18 B1 935 869 90.54      
19 B1 483 448 16.36      
20 B1 167 155 0.00      
21 B2 3188 2962 9.45      
22 B2 3105 2885 9.27      
23 B2 1527 1419 3.26      
24 B2 1377 1279 44.59      
25 B2 973 904 272.71      
26 B2 753 700 13.62      
27 B2 678 630 16.41      

Unscaled Zero Point Vibrational Energy (zpe) 20420.8 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 18973.0 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 CID/6-311G*
ABC
0.55728 0.19636 0.16199

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.551
H2 -1.199 0.000 1.428
H3 1.199 0.000 1.428
C4 0.000 1.549 -0.512
C5 0.000 -1.549 -0.512
H6 0.000 2.452 0.099
H7 0.000 -2.452 0.099
H8 0.880 1.588 -1.155
H9 -0.880 1.588 -1.155
H10 -0.880 -1.588 -1.155
H11 0.880 -1.588 -1.155

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48551.48551.87781.87782.49342.49342.49112.49112.49112.4911
H21.48552.39812.75602.75603.03583.03583.67613.04863.04863.6761
H31.48552.39812.75602.75603.03583.03583.04863.67613.67613.0486
C41.87782.75602.75603.09701.09054.04691.09091.09093.32043.3204
C51.87782.75602.75603.09704.04691.09053.32043.32041.09091.0909
H62.49343.03583.03581.09054.04694.90421.75901.75904.32064.3206
H72.49343.03583.03584.04691.09054.90424.32064.32061.75901.7590
H82.49113.67613.04861.09093.32041.75904.32061.75983.63063.1756
H92.49113.04863.67611.09093.32041.75904.32061.75983.17563.6306
H102.49113.04863.67613.32041.09094.32061.75903.63063.17561.7598
H112.49113.67613.04863.32041.09094.32061.75903.17563.63061.7598

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.509 Si1 C4 H8 111.313
Si1 C4 H9 111.313 Si1 C5 H7 111.509
Si1 C5 H10 111.313 Si1 C5 H11 111.313
H2 Si1 H3 107.640 H2 Si1 C4 109.507
H2 Si1 C5 109.507 H3 Si1 C4 109.507
H3 Si1 C5 109.507 C4 Si1 C5 111.104
H6 C4 H8 107.485 H6 C4 H9 107.485
H7 C5 H10 107.485 H7 C5 H11 107.485
H8 C4 H9 107.526 H10 C5 H11 107.526
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability