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

using model chemistry: ROMP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at ROMP2/6-31+G**
 hartrees
Energy at 0K-152.733727
Energy at 298.15K-152.736377
HF Energy-152.294546
Nuclear repulsion energy63.261421
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 ROMP2/6-31+G**
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' 3384 3384        
2 A' 3254 3254        
3 A' 3075 3075        
4 A' 1573 1573        
5 A' 1520 1520        
6 A' 1426 1426        
7 A' 1176 1176        
8 A' 988 988        
9 A' 507 507        
10 A" 973 973        
11 A" 747 747        
12 A" 436 436        

Unscaled Zero Point Vibrational Energy (zpe) 9529.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9529.1 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 ROMP2/6-31+G**
ABC
2.21430 0.37838 0.32315

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.435 0.000
H2 0.273 1.500 0.000
C3 1.067 -0.521 0.000
O4 -1.200 0.099 0.000
H5 2.099 -0.205 0.000
H6 0.831 -1.574 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.09961.43211.24642.19442.1740
H21.09962.17082.03302.49783.1242
C31.43212.17082.35041.07981.0794
O41.24642.03302.35043.31352.6320
H52.19442.49781.07983.31351.8664
H62.17403.12421.07942.63201.8664

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 121.121 C1 C3 H6 119.245
H2 C1 C3 117.465 H2 C1 O4 119.999
C3 C1 O4 122.537 H5 C3 H6 119.634
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability