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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: B2PLYP=FULL/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/SDD
 hartrees
Energy at 0K-114.344446
Energy at 298.15K-114.345884
HF Energy-114.262043
Nuclear repulsion energy30.443771
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 B2PLYP=FULL/SDD
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 2996 2996 72.68      
2 A1 1662 1662 40.19      
3 A1 1519 1519 23.95      
4 B1 1196 1196 15.58      
5 B2 3081 3081 125.92      
6 B2 1250 1250 5.05      

Unscaled Zero Point Vibrational Energy (zpe) 5851.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5851.5 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 B2PLYP=FULL/SDD
ABC
9.49343 1.21314 1.07568

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.698
C2 0.000 0.000 -0.553
H3 0.000 0.939 -1.135
H4 0.000 -0.939 -1.135

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.25132.05932.0593
C21.25131.10421.1042
H32.05931.10421.8772
H42.05931.10421.8772

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.790 O1 C2 H4 121.790
H3 C2 H4 116.421
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability