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: MP2=FULL/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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-152.722568
Energy at 298.15K-152.725146
HF Energy-152.303467
Nuclear repulsion energy63.883407
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 MP2=FULL/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' 3405 3182 1.69      
2 A' 3269 3055 2.17      
3 A' 3007 2810 119.78      
4 A' 1937 1810 301.96      
5 A' 1520 1420 12.92      
6 A' 1474 1378 6.34      
7 A' 1160 1084 56.96      
8 A' 966 903 9.90      
9 A' 509 476 15.57      
10 A" 1082 1011 5.83      
11 A" 677 632 39.79      
12 A" 374 350 1.21      

Unscaled Zero Point Vibrational Energy (zpe) 9690.5 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 9054.8 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 MP2=FULL/6-31G**
ABC
2.29076 0.38015 0.32605

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.428 0.000
H2 0.379 1.467 0.000
C3 1.034 -0.595 0.000
O4 -1.175 0.187 0.000
H5 2.080 -0.334 0.000
H6 0.736 -1.630 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.10601.45511.19952.21512.1866
H21.10602.16412.01352.47743.1183
C31.45512.16412.34361.07761.0771
O41.19952.01352.34363.29612.6376
H52.21512.47741.07763.29611.8665
H62.18663.11831.07712.63761.8665

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 121.281 C1 C3 H6 118.663
H2 C1 C3 114.655 H2 C1 O4 121.654
C3 C1 O4 123.691 H5 C3 H6 120.056
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability