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: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-152.707060
Energy at 298.15K-152.709706
HF Energy-152.299180
Nuclear repulsion energy63.779949
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 MP3/6-31G*
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' 3350 3145 1.96      
2 A' 3232 3034 2.44      
3 A' 3024 2838 89.12      
4 A' 1736 1629 73.63      
5 A' 1513 1420 13.94      
6 A' 1463 1374 8.44      
7 A' 1166 1094 43.18      
8 A' 988 927 6.10      
9 A' 516 485 15.98      
10 A" 1047 983 2.22      
11 A" 717 673 46.40      
12 A" 431 405 1.14      

Unscaled Zero Point Vibrational Energy (zpe) 9591.7 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 9002.8 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 MP3/6-31G*
ABC
2.25355 0.38260 0.32707

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.431 0.000
H2 0.335 1.486 0.000
C3 1.042 -0.566 0.000
O4 -1.180 0.153 0.000
H5 2.090 -0.290 0.000
H6 0.764 -1.613 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.10711.44181.21232.21072.1827
H21.10712.17012.01822.49633.1290
C31.44182.17012.33511.08391.0836
O41.21232.01822.33513.29972.6271
H52.21072.49631.08393.29971.8732
H62.18273.12901.08362.62711.8732

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 121.502 C1 C3 H6 118.915
H2 C1 C3 116.105 H2 C1 O4 120.887
C3 C1 O4 123.008 H5 C3 H6 119.582
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability