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

using model chemistry: QCISD(T)/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at QCISD(T)/cc-pVDZ
 hartrees
Energy at 0K-152.774200
Energy at 298.15K-152.776795
HF Energy-152.311899
Nuclear repulsion energy62.922394
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 QCISD(T)/cc-pVDZ
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' 3283 3129        
2 A' 3158 3010        
3 A' 2966 2827        
4 A' 1594 1520        
5 A' 1466 1397        
6 A' 1395 1330        
7 A' 1146 1092        
8 A' 961 916        
9 A' 492 469        
10 A" 961 916        
11 A" 690 657        
12 A" 421 401        

Unscaled Zero Point Vibrational Energy (zpe) 9266.7 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 8832.1 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 QCISD(T)/cc-pVDZ
ABC
2.19646 0.37337 0.31912

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.434 0.000
H2 0.322 1.506 0.000
C3 1.062 -0.551 0.000
O4 -1.202 0.133 0.000
H5 2.117 -0.248 0.000
H6 0.799 -1.616 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.11881.44901.23882.22422.2010
H21.11882.18602.05092.50953.1584
C31.44902.18602.36491.09721.0972
O41.23882.05092.36493.34022.6577
H52.22422.50951.09723.34021.8993
H62.20103.15841.09722.65771.8993

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 121.126 C1 C3 H6 118.986
H2 C1 C3 116.119 H2 C1 O4 120.815
C3 C1 O4 123.065 H5 C3 H6 119.887
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability