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

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-152.749785
Energy at 298.15K-152.752430
HF Energy-152.305061
Nuclear repulsion energy63.335040
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 QCISD/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' 3354 3157 4.23      
2 A' 3233 3043 2.65      
3 A' 3058 2879 86.60      
4 A' 1593 1499 21.69      
5 A' 1522 1433 8.90      
6 A' 1439 1354 5.93      
7 A' 1179 1110 27.58      
8 A' 994 935 2.94      
9 A' 507 477 13.13      
10 A" 977 920 0.27      
11 A" 713 672 39.46      
12 A" 446 420 0.50      

Unscaled Zero Point Vibrational Energy (zpe) 9506.9 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 8949.8 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 QCISD/6-31G**
ABC
2.22125 0.37890 0.32369

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.434 0.000
H2 0.289 1.496 0.000
C3 1.063 -0.528 0.000
O4 -1.198 0.109 0.000
H5 2.098 -0.220 0.000
H6 0.820 -1.581 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.10021.43361.24132.19772.1754
H21.10022.16682.03332.49333.1221
C31.43362.16682.34841.08061.0802
O41.24132.03332.34843.31232.6317
H52.19772.49331.08063.31231.8673
H62.17543.12211.08022.63171.8673

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 121.245 C1 C3 H6 119.189
H2 C1 C3 116.944 H2 C1 O4 120.426
C3 C1 O4 122.630 H5 C3 H6 119.567
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability