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

using model chemistry: MP2=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-152.829963
Energy at 298.15K-152.832516
HF Energy-152.337782
Nuclear repulsion energy63.881920
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/6-311G**
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' 3346 3174 1.97      
2 A' 3212 3047 1.58      
3 A' 2947 2795 138.06      
4 A' 1982 1880 465.09      
5 A' 1487 1410 16.81      
6 A' 1446 1371 7.72      
7 A' 1138 1080 61.30      
8 A' 944 895 11.05      
9 A' 507 481 14.91      
10 A" 1075 1019 4.90      
11 A" 662 628 40.09      
12 A" 359 340 0.67      

Unscaled Zero Point Vibrational Energy (zpe) 9550.9 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 9060.0 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/6-311G**
ABC
2.29309 0.37902 0.32526

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.428 0.000
H2 0.402 1.465 0.000
C3 1.027 -0.615 0.000
O4 -1.170 0.209 0.000
H5 2.081 -0.365 0.000
H6 0.711 -1.650 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.11221.46421.19022.22672.1962
H21.11222.17202.01262.48303.1301
C31.46422.17202.34661.08251.0823
O41.19022.01262.34663.30072.6438
H52.22672.48301.08253.30071.8784
H62.19623.13011.08232.64381.8784

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 121.205 C1 C3 H6 118.408
H2 C1 C3 114.225 H2 C1 O4 121.843
C3 C1 O4 123.932 H5 C3 H6 120.387
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability