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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-152.672790
Energy at 298.15K-152.675470
HF Energy-152.299593
Nuclear repulsion energy63.888300
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' 3388 3129 2.26      
2 A' 3271 3021 3.02      
3 A' 3086 2850 83.74      
4 A' 1684 1556 28.55      
5 A' 1536 1419 13.22      
6 A' 1480 1367 7.59      
7 A' 1183 1093 37.88      
8 A' 1007 930 5.82      
9 A' 523 483 16.39      
10 A" 1051 971 1.68      
11 A" 733 677 46.61      
12 A" 449 415 1.18      

Unscaled Zero Point Vibrational Energy (zpe) 9695.4 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 8955.7 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
2.25994 0.38435 0.32848

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 0.431 0.000
H2 0.321 1.484 0.000
C3 1.043 -0.556 0.000
O4 -1.180 0.143 0.000
H5 2.086 -0.274 0.000
H6 0.775 -1.602 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.10151.43561.21432.20152.1757
H21.10152.16452.01252.49143.1201
C31.43562.16452.33001.08051.0803
O41.21432.01252.33003.29212.6206
H52.20152.49141.08053.29211.8667
H62.17573.12011.08032.62061.8667

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 121.443 C1 C3 H6 119.044
H2 C1 C3 116.493 H2 C1 O4 120.610
C3 C1 O4 122.897 H5 C3 H6 119.513
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability