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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCD/cc-pCVTZ

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/cc-pCVTZ
 hartrees
Energy at 0K-114.317867
Energy at 298.15K 
HF Energy-113.912798
Nuclear repulsion energy31.443014
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/cc-pCVTZ
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 2964 2964 52.26      
2 A1 1853 1853 77.50      
3 A1 1566 1566 8.54      
4 B1 1221 1221 4.37      
5 B2 3036 3036 102.16      
6 B2 1296 1296 14.08      

Unscaled Zero Point Vibrational Energy (zpe) 5967.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5967.4 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 CCD/cc-pCVTZ
ABC
9.57357 1.30917 1.15168

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

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 -0.527
H3 0.000 0.935 -1.108
H4 0.000 -0.935 -1.108

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.19922.01112.0111
C21.19921.10081.1008
H32.01111.10081.8693
H42.01111.10081.8693

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.887 O1 C2 H4 121.887
H3 C2 H4 116.226
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability