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

using model chemistry: TPSSh/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-153.189133
Energy at 298.15K-153.191762
HF Energy-153.189133
Nuclear repulsion energy63.459225
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 TPSSh/6-31G(2df,p)
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' 3264 3150 5.23      
2 A' 3147 3037 3.09      
3 A' 2932 2829 99.70      
4 A' 1564 1510 34.00      
5 A' 1478 1426 8.71      
6 A' 1406 1357 8.55      
7 A' 1153 1112 20.25      
8 A' 970 936 2.98      
9 A' 485 468 11.58      
10 A" 976 942 0.93      
11 A" 740 714 31.40      
12 A" 441 425 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 9277.2 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 8952.5 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 TPSSh/6-31G(2df,p)
ABC
2.23947 0.38010 0.32494

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.447 0.000
H2 0.119 1.524 0.000
C3 1.082 -0.406 0.000
O4 -1.203 -0.034 0.000
H5 2.094 -0.024 0.000
H6 0.921 -1.473 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.08341.37771.29612.14572.1295
H21.08342.15662.04342.50893.1024
C31.37772.15662.31571.08091.0796
O41.29612.04342.31573.29692.5660
H52.14572.50891.08093.29691.8641
H62.12953.10241.07962.56601.8641

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 121.087 C1 C3 H6 119.645
H2 C1 C3 121.933 H2 C1 O4 118.086
C3 C1 O4 119.981 H5 C3 H6 119.269
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability