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

using model chemistry: CCD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at CCD/6-31G*
 hartrees
Energy at 0K-152.711728
Energy at 298.15K-152.714366
HF Energy-152.299102
Nuclear repulsion energy63.698417
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 CCD/6-31G*
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' 3325 3147 2.46      
2 A' 3208 3037 2.63      
3 A' 3000 2840 90.06      
4 A' 1721 1629 63.83      
5 A' 1506 1425 13.28      
6 A' 1457 1379 7.67      
7 A' 1161 1099 41.60      
8 A' 984 932 6.08      
9 A' 515 487 15.79      
10 A" 1042 986 2.30      
11 A" 712 674 45.40      
12 A" 428 406 1.13      

Unscaled Zero Point Vibrational Energy (zpe) 9530.0 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 9020.1 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 CCD/6-31G*
ABC
2.25001 0.38155 0.32623

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.431 0.000
H2 0.336 1.488 0.000
C3 1.043 -0.566 0.000
O4 -1.182 0.153 0.000
H5 2.093 -0.289 0.000
H6 0.767 -1.616 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.10901.44301.21392.21312.1857
H21.10902.17242.02072.49893.1335
C31.44302.17242.33831.08581.0854
O41.21392.02072.33833.30432.6320
H52.21312.49891.08583.30431.8759
H62.18573.13351.08542.63201.8759

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 121.493 C1 C3 H6 118.968
H2 C1 C3 116.091 H2 C1 O4 120.834
C3 C1 O4 123.075 H5 C3 H6 119.539
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability