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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-151.702038
Energy at 298.15K-151.704754
HF Energy-151.448600
Nuclear repulsion energy63.194286
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 MP2/3-21G*
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' 3331 3169 2.05      
2 A' 3214 3057 2.14      
3 A' 3023 2876 89.12      
4 A' 1553 1477 9.91      
5 A' 1509 1436 2.34      
6 A' 1333 1268 10.30      
7 A' 1057 1005 5.05      
8 A' 950 904 20.24      
9 A' 507 482 13.57      
10 A" 1076 1023 0.09      
11 A" 794 755 52.06      
12 A" 513 488 0.48      

Unscaled Zero Point Vibrational Energy (zpe) 9429.4 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 8970.2 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 MP2/3-21G*
ABC
2.26705 0.37453 0.32143

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.424 0.000
H2 0.311 1.479 0.000
C3 1.069 -0.519 0.000
O4 -1.209 0.108 0.000
H5 2.101 -0.195 0.000
H6 0.845 -1.578 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.10011.42561.24962.19052.1733
H21.10012.13712.04732.45073.1036
C31.42562.13712.36271.08211.0825
O41.24962.04732.36273.32412.6575
H52.19052.45071.08213.32411.8688
H62.17333.10361.08252.65751.8688

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 121.135 C1 C3 H6 119.481
H2 C1 C3 114.984 H2 C1 O4 121.089
C3 C1 O4 123.927 H5 C3 H6 119.384
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability