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

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-152.820180
Energy at 298.15K-152.822753
HF Energy-152.338397
Nuclear repulsion energy63.586359
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 MP4/6-311G**
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' 3293 3193        
2 A' 3164 3068        
3 A' 2913 2824        
4 A' 1816 1761        
5 A' 1475 1430        
6 A' 1427 1383        
7 A' 1127 1092        
8 A' 937 909        
9 A' 501 486        
10 A" 1036 1004        
11 A" 673 653        
12 A" 387 375        

Unscaled Zero Point Vibrational Energy (zpe) 9373.5 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 9089.5 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 MP4/6-311G**
ABC
2.26164 0.37731 0.32336

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.431 0.000
H2 0.379 1.479 0.000
C3 1.038 -0.597 0.000
O4 -1.179 0.187 0.000
H5 2.092 -0.335 0.000
H6 0.734 -1.641 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.11461.46091.20412.22792.1975
H21.11462.17812.02392.49483.1394
C31.46092.17812.35211.08631.0866
O41.20412.02392.35213.31292.6464
H52.22792.49481.08633.31291.8837
H62.19753.13941.08662.64641.8837

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 121.305 C1 C3 H6 118.486
H2 C1 C3 114.829 H2 C1 O4 121.544
C3 C1 O4 123.627 H5 C3 H6 120.209
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability