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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-152.773983
Energy at 298.15K-152.776531
HF Energy-152.337720
Nuclear repulsion energy63.839420
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 MP2/6-311G**
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' 3341 3174 2.08      
2 A' 3206 3046 1.62      
3 A' 2941 2794 138.85      
4 A' 1982 1883 468.85      
5 A' 1486 1412 16.56      
6 A' 1445 1373 7.52      
7 A' 1136 1080 61.64      
8 A' 941 894 11.62      
9 A' 506 481 14.87      
10 A" 1073 1019 4.86      
11 A" 658 625 40.05      
12 A" 357 339 0.66      

Unscaled Zero Point Vibrational Energy (zpe) 9535.2 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 9060.3 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 MP2/6-311G**
ABC
2.28959 0.37845 0.32477

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.429 0.000
H2 0.403 1.466 0.000
C3 1.028 -0.616 0.000
O4 -1.170 0.210 0.000
H5 2.082 -0.367 0.000
H6 0.710 -1.651 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.11271.46611.19062.22862.1981
H21.11272.17412.01352.48543.1324
C31.46612.17412.34841.08291.0826
O41.19062.01352.34843.30272.6455
H52.22862.48541.08293.30271.8792
H62.19813.13241.08262.64551.8792

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 121.199 C1 C3 H6 118.401
H2 C1 C3 114.238 H2 C1 O4 121.852
C3 C1 O4 123.910 H5 C3 H6 120.400
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability