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

using model chemistry: CCD/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 CCD/6-31+G**
 hartrees
Energy at 0K-152.746759
Energy at 298.15K-152.749388
HF Energy-152.310168
Nuclear repulsion energy63.722582
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/6-31+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' 3368 3174 2.01      
2 A' 3244 3056 3.01      
3 A' 3048 2872 82.30      
4 A' 1726 1626 98.86      
5 A' 1517 1429 12.81      
6 A' 1458 1374 7.87      
7 A' 1166 1099 45.12      
8 A' 986 929 7.15      
9 A' 515 485 15.50      
10 A" 1039 979 1.17      
11 A" 706 665 50.76      
12 A" 410 386 0.95      

Unscaled Zero Point Vibrational Energy (zpe) 9591.1 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 9037.7 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 CCD/6-31+G**
ABC
2.26044 0.38105 0.32608

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.430 0.000
H2 0.327 1.483 0.000
C3 1.046 -0.564 0.000
O4 -1.183 0.151 0.000
H5 2.087 -0.278 0.000
H6 0.776 -1.610 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.10211.44341.21562.20422.1830
H21.10212.16982.01352.48993.1253
C31.44342.16982.34081.08011.0799
O41.21562.01352.34083.29832.6342
H52.20422.48991.08013.29831.8692
H62.18303.12531.07992.63421.8692

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 121.059 C1 C3 H6 119.095
H2 C1 C3 116.308 H2 C1 O4 120.546
C3 C1 O4 123.147 H5 C3 H6 119.845
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability