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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-152.807554
Energy at 298.15K-152.810111
HF Energy-152.332710
Nuclear repulsion energy63.884555
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/6-311G*
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' 3346 3169 2.30      
2 A' 3212 3042 1.64      
3 A' 2956 2799 136.20      
4 A' 1981 1876 462.57      
5 A' 1493 1414 19.28      
6 A' 1452 1375 9.16      
7 A' 1148 1087 59.88      
8 A' 950 900 11.39      
9 A' 511 484 14.86      
10 A" 1073 1016 4.91      
11 A" 665 630 49.55      
12 A" 362 343 0.57      

Unscaled Zero Point Vibrational Energy (zpe) 9574.0 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 9067.5 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 MP2=FULL/6-311G*
ABC
2.29644 0.37894 0.32527

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.428 0.000
H2 0.394 1.467 0.000
C3 1.029 -0.613 0.000
O4 -1.170 0.207 0.000
H5 2.082 -0.364 0.000
H6 0.715 -1.648 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.11151.46321.19092.22732.1959
H21.11152.17492.00862.49083.1321
C31.46322.17492.34651.08201.0818
O41.19092.00862.34653.30162.6450
H52.22732.49081.08203.30161.8750
H62.19593.13211.08182.64501.8750

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 121.382 C1 C3 H6 118.500
H2 C1 C3 114.596 H2 C1 O4 121.441
C3 C1 O4 123.963 H5 C3 H6 120.118
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability