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

using model chemistry: QCISD/cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-369.927353
Energy at 298.15K-369.935285
HF Energy-369.384271
Nuclear repulsion energy113.822576
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-pVTZ
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 3133 2993 13.24      
2 A1 3048 2913 4.51      
3 A1 2228 2129 116.98      
4 A1 1484 1418 1.57      
5 A1 1311 1252 9.06      
6 A1 985 941 105.75      
7 A1 868 829 31.24      
8 A1 665 635 4.93      
9 A1 205 196 0.94      
10 A2 3127 2988 0.00      
11 A2 1476 1410 0.00      
12 A2 902 862 0.00      
13 A2 587 561 0.00      
14 A2 156 149 0.00      
15 B1 3129 2989 22.48      
16 B1 2225 2126 161.68      
17 B1 1488 1422 5.62      
18 B1 892 852 69.74      
19 B1 470 449 13.37      
20 B1 175 167 0.01      
21 B2 3132 2993 7.83      
22 B2 3049 2913 6.70      
23 B2 1478 1412 0.73      
24 B2 1305 1247 23.40      
25 B2 941 899 236.08      
26 B2 737 705 15.13      
27 B2 649 620 13.49      

Unscaled Zero Point Vibrational Energy (zpe) 19921.1 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 19034.6 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-pVTZ
ABC
0.55631 0.19554 0.16142

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.550
H2 -1.201 0.000 1.429
H3 1.201 0.000 1.429
C4 0.000 1.554 -0.513
C5 0.000 -1.554 -0.513
H6 0.000 2.452 0.107
H7 0.000 -2.452 0.107
H8 0.882 1.589 -1.154
H9 -0.882 1.589 -1.154
H10 -0.882 -1.589 -1.154
H11 0.882 -1.589 -1.154

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48801.48801.88221.88222.49112.49112.49092.49092.49092.4909
H21.48802.40112.76122.76123.03273.03273.67873.04873.04873.6787
H31.48802.40112.76122.76123.03273.03273.04873.67873.67873.0487
C41.88222.76122.76123.10781.09094.05311.09141.09143.32673.3267
C51.88222.76122.76123.10784.05311.09093.32673.32671.09141.0914
H62.49113.03273.03271.09094.05314.90311.76451.76454.32374.3237
H72.49113.03273.03274.05311.09094.90314.32374.32371.76451.7645
H82.49093.67873.04871.09143.32671.76454.32371.76503.63503.1777
H92.49093.04873.67871.09143.32671.76454.32371.76503.17773.6350
H102.49093.04873.67873.32671.09144.32371.76453.63503.17771.7650
H112.49093.67873.04873.32671.09144.32371.76453.17773.63501.7650

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.014 Si1 C4 H8 110.976
Si1 C4 H9 110.976 Si1 C5 H7 111.014
Si1 C5 H10 110.976 Si1 C5 H11 110.976
H2 Si1 H3 107.575 H2 Si1 C4 109.475
H2 Si1 C5 109.475 H3 Si1 C4 109.475
H3 Si1 C5 109.475 C4 Si1 C5 111.291
H6 C4 H8 107.910 H6 C4 H9 107.910
H7 C5 H10 107.910 H7 C5 H11 107.910
H8 C4 H9 107.915 H10 C5 H11 107.915
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability