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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-150.453584
Energy at 298.15K-150.456199
HF Energy-150.345953
Nuclear repulsion energy61.780459
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/STO-3G
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' 3645 3240 0.16      
2 A' 3472 3086 10.24      
3 A' 3416 3037 7.60      
4 A' 1639 1457 1.24      
5 A' 1531 1361 1.62      
6 A' 1325 1178 12.65      
7 A' 1084 964 1.28      
8 A' 1016 903 3.93      
9 A' 497 442 3.79      
10 A" 1006 894 2.64      
11 A" 827 735 13.68      
12 A" 615 547 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 10036.7 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 8921.6 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/STO-3G
ABC
2.15143 0.36227 0.31006

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.433 0.000
H2 0.184 1.530 0.000
C3 1.116 -0.414 0.000
O4 -1.252 -0.016 0.000
H5 2.137 -0.012 0.000
H6 0.997 -1.505 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.11251.40121.33012.18292.1796
H21.11252.15632.11002.48873.1426
C31.40122.15632.40161.09711.0978
O41.33012.11002.40163.38912.6975
H52.18292.48871.09713.38911.8787
H62.17963.14261.09782.69751.8787

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 121.317 C1 C3 H6 120.950
H2 C1 C3 117.682 H2 C1 O4 119.230
C3 C1 O4 123.088 H5 C3 H6 117.734
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability