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

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-369.713038
Energy at 298.15K-369.720978
HF Energy-369.318956
Nuclear repulsion energy113.336440
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 QCISD/6-31G*
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 3146 2996 17.05      
2 A1 3061 2915 4.77      
3 A1 2238 2132 130.18      
4 A1 1517 1445 2.93      
5 A1 1373 1307 12.30      
6 A1 981 934 120.38      
7 A1 907 863 27.02      
8 A1 665 633 4.12      
9 A1 207 197 0.82      
10 A2 3140 2990 0.00      
11 A2 1508 1437 0.00      
12 A2 919 876 0.00      
13 A2 604 575 0.00      
14 A2 155 148 0.00      
15 B1 3142 2992 28.91      
16 B1 2239 2132 190.91      
17 B1 1520 1448 9.44      
18 B1 929 885 82.53      
19 B1 474 452 13.36      
20 B1 172 163 0.01      
21 B2 3146 2995 9.18      
22 B2 3061 2915 7.76      
23 B2 1511 1439 2.04      
24 B2 1366 1301 28.81      
25 B2 953 908 239.79      
26 B2 738 702 11.52      
27 B2 672 640 16.05      

Unscaled Zero Point Vibrational Energy (zpe) 20172.3 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 19210.1 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 QCISD/6-31G*
ABC
0.55013 0.19434 0.16027

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.552
H2 -1.209 0.000 1.437
H3 1.209 0.000 1.437
C4 0.000 1.559 -0.514
C5 0.000 -1.559 -0.514
H6 0.000 2.464 0.106
H7 0.000 -2.464 0.106
H8 0.887 1.597 -1.160
H9 -0.887 1.597 -1.160
H10 -0.887 -1.597 -1.160
H11 0.887 -1.597 -1.160

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.49801.49801.88911.88912.50422.50422.50352.50352.50352.5035
H21.49802.41702.77502.77503.05033.05033.69963.06603.06603.6996
H31.49802.41702.77502.77503.05033.05033.06603.69963.69963.0660
C41.88912.77502.77503.11871.09734.07121.09771.09773.34113.3411
C51.88912.77502.77503.11874.07121.09733.34113.34111.09771.0977
H62.50423.05033.05031.09734.07124.92851.77301.77304.34524.3452
H72.50423.05033.05034.07121.09734.92854.34524.34521.77301.7730
H82.50353.69963.06601.09773.34111.77304.34521.77333.65253.1931
H92.50353.06603.69961.09773.34111.77304.34521.77333.19313.6525
H102.50353.06603.69963.34111.09774.34521.77303.65253.19311.7733
H112.50353.69963.06603.34111.09774.34521.77303.19313.65251.7733

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.186 Si1 C4 H8 111.115
Si1 C4 H9 111.115 Si1 C5 H7 111.186
Si1 C5 H10 111.115 Si1 C5 H11 111.115
H2 Si1 H3 107.556 H2 Si1 C4 109.486
H2 Si1 C5 109.486 H3 Si1 C4 109.486
H3 Si1 C5 109.486 C4 Si1 C5 111.265
H6 C4 H8 107.756 H6 C4 H9 107.756
H7 C5 H10 107.756 H7 C5 H11 107.756
H8 C4 H9 107.749 H10 C5 H11 107.749
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability