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

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at G3
 hartrees
Energy at 0K-153.063729
Energy at 298.15K-153.059210
HF Energy-152.300390
Nuclear repulsion energy63.871265
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 HF/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' 3451 3251 5.87      
2 A' 3343 3150 4.89      
3 A' 3249 3061 66.89      
4 A' 1614 1521 10.39      
5 A' 1559 1469 6.86      
6 A' 1416 1334 15.01      
7 A' 1220 1150 16.12      
8 A' 1061 999 3.00      
9 A' 540 509 15.02      
10 A" 1019 960 0.06      
11 A" 790 744 47.17      
12 A" 531 501 0.84      

Unscaled Zero Point Vibrational Energy (zpe) 9896.2 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 9324.2 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
2.27952 0.37970 0.32548

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 0.429 0.000
H2 0.379 1.473 0.000
C3 1.034 -0.597 0.000
O4 -1.175 0.188 0.000
H5 2.085 -0.337 0.000
H6 0.735 -1.636 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.11031.45631.19962.22122.1924
H21.11032.17032.01642.48693.1294
C31.45632.17032.34431.08251.0820
O41.19962.01642.34433.30212.6416
H52.22122.48691.08253.30211.8735
H62.19243.12941.08202.64161.8735

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 121.262 C1 C3 H6 119.562
H2 C1 C3 118.411 H2 C1 O4 119.390
C3 C1 O4 122.198 H5 C3 H6 119.177
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability