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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCD/aug-cc-pVQZ

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-pVQZ
 hartrees
Energy at 0K-114.350109
Energy at 298.15K 
HF Energy-113.922036
Nuclear repulsion energy31.482010
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-pVQZ
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 2969 2969 56.32      
2 A1 1850 1850 87.61      
3 A1 1558 1558 10.77      
4 B1 1217 1217 6.63      
5 B2 3045 3045 82.63      
6 B2 1291 1291 13.04      

Unscaled Zero Point Vibrational Energy (zpe) 5964.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5964.1 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-pVQZ
ABC
9.55573 1.31364 1.15488

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.671
C2 0.000 0.000 -0.527
H3 0.000 0.936 -1.105
H4 0.000 -0.936 -1.105

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.19782.00722.0072
C21.19781.09971.0997
H32.00721.09971.8711
H42.00721.09971.8711

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.714 O1 C2 H4 121.714
H3 C2 H4 116.572
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability