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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-152.718781
Energy at 298.15K-152.721429
HF Energy-152.299185
Nuclear repulsion energy63.817040
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 MP3=FULL/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' 3353 3146 1.87      
2 A' 3234 3034 2.46      
3 A' 3025 2839 89.38      
4 A' 1742 1635 76.83      
5 A' 1514 1420 14.08      
6 A' 1464 1374 8.47      
7 A' 1167 1095 43.05      
8 A' 989 928 6.08      
9 A' 516 484 15.89      
10 A" 1049 984 2.33      
11 A" 718 674 46.27      
12 A" 432 405 1.19      

Unscaled Zero Point Vibrational Energy (zpe) 9601.4 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 9009.0 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 MP3=FULL/6-31G*
ABC
2.25877 0.38287 0.32738

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.446 0.000
H2 0.098 1.526 0.000
C3 1.076 -0.387 0.000
O4 -1.195 -0.053 0.000
H5 2.083 0.006 0.000
H6 0.926 -1.458 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.08431.36061.29522.12912.1167
H21.08432.14832.04122.49983.0961
C31.36062.14832.29511.08171.0808
O41.29522.04122.29513.27882.5435
H52.12912.49981.08173.27881.8663
H62.11673.09611.08082.54351.8663

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 120.902 C1 C3 H6 119.786
H2 C1 C3 122.564 H2 C1 O4 117.872
C3 C1 O4 119.565 H5 C3 H6 119.312
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability