return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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-152.725569
Energy at 298.15K-152.728202
HF Energy-152.299471
Nuclear repulsion energy63.239186
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' 3305 3147 3.90      
2 A' 3192 3040 2.38      
3 A' 3021 2877 83.25      
4 A' 1588 1512 21.63      
5 A' 1506 1434 11.17      
6 A' 1431 1362 6.29      
7 A' 1178 1122 27.30      
8 A' 992 945 2.45      
9 A' 508 484 13.06      
10 A" 971 925 0.26      
11 A" 711 677 45.94      
12 A" 444 423 0.41      

Unscaled Zero Point Vibrational Energy (zpe) 9422.8 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 8973.3 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
2.20946 0.37831 0.32301

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 0.287 1.502 0.000
C3 1.063 -0.529 0.000
O4 -1.198 0.109 0.000
H5 2.105 -0.221 0.000
H6 0.820 -1.587 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.10591.43441.24192.20442.1817
H21.10592.17442.03682.50463.1355
C31.43442.17442.34941.08671.0862
O41.24192.03682.34943.31972.6363
H52.20442.50461.08673.31971.8763
H62.18173.13551.08622.63631.8763

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 121.331 C1 C3 H6 119.252
H2 C1 C3 117.148 H2 C1 O4 120.237
C3 C1 O4 122.614 H5 C3 H6 119.418
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability