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/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 QCISD/cc-pVDZ
 hartrees
Energy at 0K-152.761437
Energy at 298.15K-152.764066
HF Energy-152.312240
Nuclear repulsion energy63.052742
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/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3300 3166 2.88      
2 A' 3176 3047 2.16      
3 A' 2995 2873 97.56      
4 A' 1595 1531 33.97      
5 A' 1477 1417 12.76      
6 A' 1406 1349 5.13      
7 A' 1156 1109 26.23      
8 A' 972 932 3.14      
9 A' 499 478 12.64      
10 A" 976 937 0.37      
11 A" 706 677 34.78      
12 A" 437 420 0.21      

Unscaled Zero Point Vibrational Energy (zpe) 9346.9 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 8967.4 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/cc-pVDZ
ABC
2.20303 0.37514 0.32055

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.434 0.000
H2 0.319 1.504 0.000
C3 1.060 -0.549 0.000
O4 -1.199 0.131 0.000
H5 2.114 -0.249 0.000
H6 0.796 -1.612 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.11651.44561.23642.22142.1955
H21.11652.18252.04632.50863.1524
C31.44562.18252.35911.09571.0956
O41.23642.04632.35913.33442.6493
H52.22142.50861.09573.33441.8964
H62.19553.15241.09562.64931.8964

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 121.264 C1 C3 H6 118.881
H2 C1 C3 116.234 H2 C1 O4 120.764
C3 C1 O4 123.001 H5 C3 H6 119.855
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability