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

using model chemistry: ROMP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-152.881158
Energy at 298.15K-152.883826
HF Energy-152.342560
Nuclear repulsion energy63.598064
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/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 A' 3331 3331        
2 A' 3205 3205        
3 A' 3012 3012        
4 A' 1592 1592        
5 A' 1490 1490        
6 A' 1417 1417        
7 A' 1159 1159        
8 A' 969 969        
9 A' 501 501        
10 A" 990 990        
11 A" 775 775        
12 A" 441 441        

Unscaled Zero Point Vibrational Energy (zpe) 9441.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9441.1 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 ROMP2/cc-pVTZ
ABC
2.24353 0.38160 0.32613

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.431 0.000
H2 0.298 1.490 0.000
C3 1.056 -0.534 0.000
O4 -1.191 0.117 0.000
H5 2.091 -0.228 0.000
H6 0.805 -1.583 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.10011.43071.23192.19202.1683
H21.10012.16162.02502.48333.1142
C31.43072.16162.34021.07851.0784
O41.23192.02502.34023.30012.6219
H52.19202.48331.07853.30011.8677
H62.16833.11421.07842.62191.8677

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 121.113 C1 C3 H6 118.908
H2 C1 C3 116.714 H2 C1 O4 120.432
C3 C1 O4 122.854 H5 C3 H6 119.978
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability