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

using model chemistry: CID/3-21G*

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/3-21G*
 hartrees
Energy at 0K-151.704279
Energy at 298.15K-151.707057
HF Energy-151.450461
Nuclear repulsion energy63.105918
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/3-21G*
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' 3325 3094 3.04      
2 A' 3220 2996 2.16      
3 A' 3089 2874 62.78      
4 A' 1559 1451 10.53      
5 A' 1503 1399 3.00      
6 A' 1296 1206 14.28      
7 A' 1045 973 11.01      
8 A' 1037 965 4.92      
9 A' 514 478 12.52      
10 A" 1042 970 0.32      
11 A" 841 782 53.70      
12 A" 563 524 0.45      

Unscaled Zero Point Vibrational Energy (zpe) 9516.6 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 8855.2 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/3-21G*
ABC
2.23919 0.37658 0.32236

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.426 0.000
H2 0.247 1.493 0.000
C3 1.081 -0.471 0.000
O4 -1.216 0.053 0.000
H5 2.102 -0.113 0.000
H6 0.898 -1.537 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.09481.40451.27242.17002.1591
H21.09482.13322.05292.45353.0992
C31.40452.13322.35621.08181.0821
O41.27242.05292.35623.32242.6458
H52.17002.45351.08183.32241.8647
H62.15913.09921.08212.64581.8647

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 121.017 C1 C3 H6 119.966
H2 C1 C3 116.651 H2 C1 O4 120.091
C3 C1 O4 123.258 H5 C3 H6 119.017
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability