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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP4/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/cc-pVTZ
 hartrees
Energy at 0K-114.337014
Energy at 298.15K-114.338458
Nuclear repulsion energy31.124368
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 MP4/cc-pVTZ
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 2919 2829        
2 A1 1745 1691        
3 A1 1532 1484        
4 B1 1188 1152        
5 B2 2983 2892        
6 B2 1266 1227        

Unscaled Zero Point Vibrational Energy (zpe) 5816.2 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 5637.1 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 MP4/cc-pVTZ
ABC
9.52998 1.27861 1.12736

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

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 -0.534
H3 0.000 0.937 -1.119
H4 0.000 -0.937 -1.119

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.21432.02852.0285
C21.21431.10441.1044
H32.02851.10441.8736
H42.02851.10441.8736

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.982 O1 C2 H4 121.982
H3 C2 H4 116.036
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability