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

using model chemistry: CID/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 CID/6-31G
 hartrees
Energy at 0K-152.492972
Energy at 298.15K-152.495738
HF Energy-152.238494
Nuclear repulsion energy62.982674
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 CID/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' 3326 3111 4.44      
2 A' 3215 3007 4.34      
3 A' 3117 2915 55.30      
4 A' 1547 1447 11.25      
5 A' 1492 1396 7.45      
6 A' 1326 1240 10.98      
7 A' 1128 1055 20.93      
8 A' 1038 971 3.22      
9 A' 524 490 15.10      
10 A" 1014 949 0.41      
11 A" 820 767 52.40      
12 A" 531 496 1.42      

Unscaled Zero Point Vibrational Energy (zpe) 9539.7 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 8921.5 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 CID/6-31G
ABC
2.19376 0.37716 0.32183

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.435 0.000
H2 0.220 1.509 0.000
C3 1.081 -0.475 0.000
O4 -1.213 0.051 0.000
H5 2.110 -0.130 0.000
H6 0.888 -1.543 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.09641.41301.27242.18442.1681
H21.09642.16252.04472.50153.1242
C31.41302.16252.35351.08531.0856
O41.27242.04472.35353.32802.6369
H52.18442.50151.08533.32801.8685
H62.16813.12421.08562.63691.8685

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 121.385 C1 C3 H6 119.824
H2 C1 C3 118.490 H2 C1 O4 119.168
C3 C1 O4 122.341 H5 C3 H6 118.790
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability