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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCD/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/aug-cc-pVDZ
 hartrees
Energy at 0K-114.229168
Energy at 298.15K 
HF Energy-113.884324
Nuclear repulsion energy31.094153
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 CCD/aug-cc-pVDZ
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 2966 2861 57.89      
2 A1 1810 1745 79.63      
3 A1 1539 1484 9.96      
4 B1 1196 1153 6.75      
5 B2 3047 2939 89.69      
6 B2 1266 1221 13.32      

Unscaled Zero Point Vibrational Energy (zpe) 5911.6 cm-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 5701.7 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 CCD/aug-cc-pVDZ
ABC
9.32716 1.28134 1.12657

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.680
C2 0.000 0.000 -0.533
H3 0.000 0.947 -1.118
H4 0.000 -0.947 -1.118

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.21292.03182.0318
C21.21291.11291.1129
H32.03181.11291.8939
H42.03181.11291.8939

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.693 O1 C2 H4 121.693
H3 C2 H4 116.613
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability