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

using model chemistry: CCSD/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 CCSD/6-31G*
 hartrees
Energy at 0K-152.723709
Energy at 298.15K-152.726349
HF Energy-152.299552
Nuclear repulsion energy63.287389
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 CCSD/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' 3308 3124 3.66      
2 A' 3195 3017 2.16      
3 A' 3027 2859 80.33      
4 A' 1595 1506 24.48      
5 A' 1508 1424 11.59      
6 A' 1434 1354 6.88      
7 A' 1179 1114 28.10      
8 A' 995 939 2.25      
9 A' 510 481 13.13      
10 A" 973 919 0.24      
11 A" 715 675 45.98      
12 A" 448 423 0.48      

Unscaled Zero Point Vibrational Energy (zpe) 9442.8 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 8916.8 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 CCSD/6-31G*
ABC
2.21177 0.37895 0.32352

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.434 0.000
H2 0.287 1.502 0.000
C3 1.062 -0.529 0.000
O4 -1.197 0.109 0.000
H5 2.104 -0.222 0.000
H6 0.818 -1.587 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.10541.43351.24052.20352.1808
H21.10542.17382.03482.50453.1346
C31.43352.17382.34741.08651.0860
O41.24052.03482.34743.31742.6344
H52.20352.50451.08653.31741.8758
H62.18083.13461.08602.63441.8758

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 121.338 C1 C3 H6 119.250
H2 C1 C3 117.198 H2 C1 O4 120.201
C3 C1 O4 122.601 H5 C3 H6 119.412
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability