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

using model chemistry: ROMP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-150.464323
Energy at 298.15K-150.466615
HF Energy-150.297473
Nuclear repulsion energy61.457085
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/STO-3G
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' 3648 3648        
2 A' 3463 3463        
3 A' 3319 3319        
4 A' 1614 1614        
5 A' 1573 1573        
6 A' 1450 1450        
7 A' 1122 1122        
8 A' 970 970        
9 A' 493 493        
10 A" 936 936        
11 A" 531 531        
12 A" 413 413        

Unscaled Zero Point Vibrational Energy (zpe) 9765.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9765.7 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/STO-3G
ABC
2.16109 0.35179 0.30254

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.438 0.000
H2 0.329 1.510 0.000
C3 1.099 -0.548 0.000
O4 -1.244 0.125 0.000
H5 2.147 -0.225 0.000
H6 0.883 -1.624 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.12151.47701.28322.24712.2436
H21.12152.19782.09672.51293.1830
C31.47702.19782.43841.09651.0974
O41.28322.09672.43843.40942.7543
H52.24712.51291.09653.40941.8855
H62.24363.18301.09742.75431.8855

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 120.940 C1 C3 H6 120.554
H2 C1 C3 114.825 H2 C1 O4 121.213
C3 C1 O4 123.962 H5 C3 H6 118.507
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability