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

using model chemistry: CCD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at CCD/cc-pVDZ
 hartrees
Energy at 0K-152.748401
Energy at 298.15K-152.751028
HF Energy-152.311704
Nuclear repulsion energy63.487879
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 CCD/cc-pVDZ
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' 3319 3175 1.91      
2 A' 3191 3053 2.29      
3 A' 2975 2846 105.87      
4 A' 1745 1670 107.72      
5 A' 1479 1415 15.78      
6 A' 1428 1366 6.79      
7 A' 1138 1089 42.52      
8 A' 962 920 6.38      
9 A' 504 482 14.69      
10 A" 1044 999 2.39      
11 A" 703 672 34.58      
12 A" 420 402 0.70      

Unscaled Zero Point Vibrational Energy (zpe) 9453.3 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 9044.0 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 CCD/cc-pVDZ
ABC
2.24239 0.37779 0.32332

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.431 0.000
H2 0.368 1.488 0.000
C3 1.040 -0.588 0.000
O4 -1.182 0.177 0.000
H5 2.101 -0.317 0.000
H6 0.743 -1.642 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.11961.45581.20862.23012.2018
H21.11962.18182.03012.50213.1521
C31.45582.18182.34971.09481.0949
O41.20862.03012.34973.31962.6484
H52.23012.50211.09483.31961.8965
H62.20183.15211.09492.64841.8965

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 121.292 C1 C3 H6 118.684
H2 C1 C3 115.188 H2 C1 O4 121.334
C3 C1 O4 123.478 H5 C3 H6 120.024
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability