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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP4=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4=FULL/6-31+G**
 hartrees
Energy at 0K-114.226060
Energy at 298.15K-114.227503
HF Energy-113.871593
Nuclear repulsion energy30.932970
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 MP4=FULL/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2998 2998        
2 A1 1745 1745        
3 A1 1552 1552        
4 B1 1191 1191        
5 B2 3072 3072        
6 B2 1272 1272        

Unscaled Zero Point Vibrational Energy (zpe) 5914.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5914.5 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 MP4=FULL/6-31+G**
ABC
9.56815 1.25875 1.11240

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.686
C2 0.000 0.000 -0.540
H3 0.000 0.935 -1.121
H4 0.000 -0.935 -1.121

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.22602.03452.0345
C21.22601.10071.1007
H32.03451.10071.8699
H42.03451.10071.8699

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.856 O1 C2 H4 121.856
H3 C2 H4 116.287
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability