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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at CBS-Q
 hartrees
Energy at 0K-152.930079
Energy at 298.15K-152.925587
HF Energy-152.299249
Nuclear repulsion energy63.903842
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 CBS-Q
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3435 3435 5.49      
2 A' 3324 3324 4.42      
3 A' 3222 3222 70.18      
4 A' 1600 1600 11.40      
5 A' 1546 1546 5.98      
6 A' 1424 1424 10.80      
7 A' 1215 1215 16.96      
8 A' 1051 1051 3.44      
9 A' 536 536 15.11      
10 A" 1015 1015 0.02      
11 A" 770 770 44.27      
12 A" 523 523 0.66      

Unscaled Zero Point Vibrational Energy (zpe) 9830.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9830.6 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 CBS-Q
ABC
2.28325 0.37699 0.32357

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.432 0.000
H2 0.263 1.490 0.000
C3 1.053 -0.520 0.000
O4 -1.185 0.103 0.000
H5 2.085 -0.213 0.000
H6 0.818 -1.571 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.09021.41911.22992.18202.1632
H21.09022.15912.00492.49323.1104
C31.41912.15912.32311.07681.0768
O41.22992.00492.32313.28522.6107
H52.18202.49321.07683.28521.8572
H62.16323.11041.07682.61071.8572

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 121.304 C1 C3 H6 119.530
H2 C1 C3 118.148 H2 C1 O4 119.453
C3 C1 O4 122.399 H5 C3 H6 119.165
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability