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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP3=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-114.270908
Energy at 298.15K 
HF Energy-113.878546
Nuclear repulsion energy31.495758
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 MP3=FULL/6-31G(2df,p)
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 3012 3012 39.43      
2 A1 1883 1883 79.71      
3 A1 1584 1584 6.02      
4 B1 1227 1227 3.20      
5 B2 3083 3083 100.28      
6 B2 1312 1312 14.77      

Unscaled Zero Point Vibrational Energy (zpe) 6050.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6050.4 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 MP3=FULL/6-31G(2df,p)
ABC
9.65074 1.31217 1.15511

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.672
C2 0.000 0.000 -0.525
H3 0.000 0.931 -1.112
H4 0.000 -0.931 -1.112

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.19632.01152.0115
C21.19631.10041.1004
H32.01151.10041.8618
H42.01151.10041.8618

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.226 O1 C2 H4 122.226
H3 C2 H4 115.548
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability