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All results from a given calculation for CH2SiH2 (silaethylene)

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-329.337107
Energy at 298.15K-329.340333
HF Energy-329.057483
Nuclear repulsion energy50.826309
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
(Å4/u)
Dep P Dep U
1 A1 3172 3043 1.28      
2 A1 2284 2192 30.48      
3 A1 1402 1345 3.67      
4 A1 977 937 26.19      
5 A1 930 892 24.94      
6 A2 733 703 0.00      
7 B1 769 738 30.26      
8 B1 418 401 20.74      
9 B2 3270 3137 0.32      
10 B2 2304 2210 85.14      
11 B2 840 806 63.30      
12 B2 480 461 7.72      

Unscaled Zero Point Vibrational Energy (zpe) 8788.5 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 8431.6 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-pVDZ
ABC
3.44090 0.48169 0.42254

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)
C1 0.000 0.000 -1.170
Si2 0.000 0.000 0.558
H3 0.000 0.931 -1.751
H4 0.000 -0.931 -1.751
H5 0.000 1.251 1.355
H6 0.000 -1.251 1.355

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.72791.09711.09712.81732.8173
Si21.72792.48922.48921.48291.4829
H31.09712.48921.86153.12173.7949
H41.09712.48921.86153.79493.1217
H52.81731.48293.12173.79492.5014
H62.81731.48293.79493.12172.5014

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.495 C1 Si2 H6 122.495
Si2 C1 H3 121.963 Si2 C1 H4 121.963
H3 C1 H4 116.074 H5 Si2 H6 115.010
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability