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

using model chemistry: MP2=FULL/3-21G*

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/3-21G*
 hartrees
Energy at 0K-151.707010
Energy at 298.15K-151.709727
HF Energy-151.448610
Nuclear repulsion energy63.202177
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/3-21G*
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' 3332 3158 2.02      
2 A' 3214 3047 2.13      
3 A' 3024 2866 88.96      
4 A' 1553 1472 9.96      
5 A' 1510 1431 2.34      
6 A' 1334 1264 10.24      
7 A' 1057 1002 5.07      
8 A' 950 901 20.22      
9 A' 507 480 13.57      
10 A" 1076 1020 0.09      
11 A" 795 753 52.09      
12 A" 513 486 0.49      

Unscaled Zero Point Vibrational Energy (zpe) 9431.4 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 8940.9 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/3-21G*
ABC
2.26749 0.37464 0.32152

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.424 0.000
H2 0.311 1.479 0.000
C3 1.069 -0.519 0.000
O4 -1.209 0.108 0.000
H5 2.101 -0.194 0.000
H6 0.845 -1.578 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.10001.42531.24952.19022.1729
H21.10002.13692.04702.45063.1033
C31.42532.13692.36231.08201.0824
O41.24952.04702.36233.32372.6570
H52.19022.45061.08203.32371.8685
H62.17293.10331.08242.65701.8685

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 121.139 C1 C3 H6 119.478
H2 C1 C3 114.995 H2 C1 O4 121.081
C3 C1 O4 123.924 H5 C3 H6 119.383
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability