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All results from a given calculation for CH2CHO (Vinyloxy radical)

using model chemistry: ROMP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at ROMP2/6-311G**
 hartrees
Energy at 0K-152.784529
Energy at 298.15K-152.787175
HF Energy-152.324795
Nuclear repulsion energy63.406332
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 ROMP2/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3330 3330        
2 A' 3202 3202        
3 A' 3000 3000        
4 A' 1610 1610        
5 A' 1491 1491        
6 A' 1422 1422        
7 A' 1152 1152        
8 A' 966 966        
9 A' 503 503        
10 A" 982 982        
11 A" 733 733        
12 A" 437 437        

Unscaled Zero Point Vibrational Energy (zpe) 9414.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9414.7 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 ROMP2/6-311G**
ABC
2.22668 0.37900 0.32388

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.434 0.000
H2 0.314 1.494 0.000
C3 1.056 -0.547 0.000
O4 -1.192 0.130 0.000
H5 2.099 -0.256 0.000
H6 0.789 -1.597 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.10611.44131.23022.20932.1788
H21.10612.17212.03242.49953.1277
C31.44132.17212.34781.08321.0833
O41.23022.03242.34783.31372.6282
H52.20932.49951.08323.31371.8752
H62.17883.12771.08332.62821.8752

picture of Vinyloxy radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C3 H5 121.477 C1 C3 H6 118.632
H2 C1 C3 116.390 H2 C1 O4 120.802
C3 C1 O4 122.808 H5 C3 H6 119.891
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability