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

using model chemistry: MP2=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 MP2=FULL/6-31G
 hartrees
Energy at 0K-152.495201
Energy at 298.15K-152.497906
HF Energy-152.236800
Nuclear repulsion energy63.057134
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=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' 3329 3163 2.87      
2 A' 3205 3045 4.30      
3 A' 3051 2899 78.77      
4 A' 1540 1463 9.99      
5 A' 1491 1417 6.22      
6 A' 1370 1302 4.37      
7 A' 1102 1047 21.48      
8 A' 1006 956 15.86      
9 A' 519 493 17.17      
10 A" 1050 998 0.11      
11 A" 775 736 50.84      
12 A" 476 452 1.64      

Unscaled Zero Point Vibrational Energy (zpe) 9456.7 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 8984.8 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=FULL/6-31G
ABC
2.21659 0.37526 0.32093

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.433 0.000
H2 0.279 1.499 0.000
C3 1.070 -0.519 0.000
O4 -1.206 0.100 0.000
H5 2.110 -0.203 0.000
H6 0.840 -1.581 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.10211.43231.25152.20332.1818
H21.10212.16752.04062.49963.1304
C31.43232.16752.35941.08601.0865
O41.25152.04062.35943.32982.6482
H52.20332.49961.08603.32981.8732
H62.18183.13041.08652.64821.8732

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 121.458 C1 C3 H6 119.405
H2 C1 C3 116.975 H2 C1 O4 120.094
C3 C1 O4 122.931 H5 C3 H6 119.137
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability