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

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-151.736528
Energy at 298.15K-151.739246
HF Energy-151.449038
Nuclear repulsion energy62.899877
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 MP4/3-21G
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' 3267 3168        
2 A' 3156 3061        
3 A' 2964 2875        
4 A' 1528 1482        
5 A' 1479 1434        
6 A' 1311 1271        
7 A' 1042 1010        
8 A' 969 940        
9 A' 500 485        
10 A" 1046 1014        
11 A" 797 773        
12 A" 521 505        

Unscaled Zero Point Vibrational Energy (zpe) 9289.4 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 9008.8 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 MP4/3-21G
ABC
2.24159 0.37204 0.31908

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.425 0.000
H2 0.295 1.490 0.000
C3 1.078 -0.504 0.000
O4 -1.217 0.090 0.000
H5 2.110 -0.166 0.000
H6 0.869 -1.571 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.10461.42321.26272.19142.1773
H21.10462.14242.06082.45703.1144
C31.42322.14242.37051.08671.0870
O41.26272.06082.37053.33732.6666
H52.19142.45701.08673.33731.8750
H62.17733.11441.08702.66661.8750

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 121.065 C1 C3 H6 119.717
H2 C1 C3 115.308 H2 C1 O4 120.892
C3 C1 O4 123.800 H5 C3 H6 119.218
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability