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

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-369.798020
Energy at 298.15K-369.805915
Nuclear repulsion energy112.810812
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/cc-pVDZ
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 3149 3021 13.78      
2 A1 3054 2930 6.31      
3 A1 2224 2134 112.61      
4 A1 1465 1405 1.39      
5 A1 1298 1245 6.23      
6 A1 974 935 107.29      
7 A1 866 831 33.12      
8 A1 653 626 4.67      
9 A1 201 193 0.86      
10 A2 3144 3016 0.00      
11 A2 1457 1398 0.00      
12 A2 900 864 0.00      
13 A2 584 560 0.00      
14 A2 161 154 0.00      
15 B1 3145 3017 23.61      
16 B1 2223 2133 156.54      
17 B1 1469 1409 5.73      
18 B1 889 853 71.55      
19 B1 463 444 13.06      
20 B1 176 169 0.02      
21 B2 3148 3021 7.80      
22 B2 3054 2930 10.80      
23 B2 1459 1400 0.75      
24 B2 1292 1240 15.61      
25 B2 931 894 237.97      
26 B2 726 696 15.08      
27 B2 646 620 14.19      

Unscaled Zero Point Vibrational Energy (zpe) 19875.0 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 19068.1 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/cc-pVDZ
ABC
0.54649 0.19234 0.15878

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.555
H2 -1.207 0.000 1.439
H3 1.207 0.000 1.439
C4 0.000 1.566 -0.517
C5 0.000 -1.566 -0.517
H6 0.000 2.476 0.110
H7 0.000 -2.476 0.110
H8 0.895 1.598 -1.166
H9 -0.895 1.598 -1.166
H10 -0.895 -1.598 -1.166
H11 0.895 -1.598 -1.166

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.49601.49601.89761.89762.51602.51602.51372.51372.51372.5137
H21.49602.41392.78112.78113.05873.05873.70943.07263.07263.7094
H31.49602.41392.78112.78113.05873.05873.07263.70943.70943.0726
C41.89762.78112.78113.13121.10554.09011.10591.10593.35143.3514
C51.89762.78112.78113.13124.09011.10553.35143.35141.10591.1059
H62.51603.05873.05871.10554.09014.95241.78881.78884.36234.3623
H72.51603.05873.05874.09011.10554.95244.36234.36231.78881.7888
H82.51373.70943.07261.10593.35141.78884.36231.78933.66313.1964
H92.51373.07263.70941.10593.35141.78884.36231.78933.19643.6631
H102.51373.07263.70943.35141.10594.36231.78883.66313.19641.7893
H112.51373.70943.07263.35141.10594.36231.78883.19643.66311.7893

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.053 Si1 C4 H8 110.860
Si1 C4 H9 110.860 Si1 C5 H7 111.053
Si1 C5 H10 110.860 Si1 C5 H11 110.860
H2 Si1 H3 107.562 H2 Si1 C4 109.504
H2 Si1 C5 109.504 H3 Si1 C4 109.504
H3 Si1 C5 109.504 C4 Si1 C5 111.186
H6 C4 H8 107.976 H6 C4 H9 107.976
H7 C5 H10 107.976 H7 C5 H11 107.976
H8 C4 H9 107.987 H10 C5 H11 107.987
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability