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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP4=FULL/daug-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=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-114.381449
Energy at 298.15K 
HF Energy-113.913407
Nuclear repulsion energy31.193640
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=FULL/daug-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 2932 2932        
2 A1 1738 1738        
3 A1 1523 1523        
4 B1 1186 1186        
5 B2 2974 2974        
6 B2 1253 1253        

Unscaled Zero Point Vibrational Energy (zpe) 5802.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5802.7 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 MP4=FULL/daug-cc-pVTZ
ABC
9.54475 1.28524 1.13271

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.679
C2 0.000 0.000 -0.533
H3 0.000 0.936 -1.114
H4 0.000 -0.936 -1.114

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.21192.02202.0220
C21.21191.10141.1014
H32.02201.10141.8721
H42.02201.10141.8721

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.799 O1 C2 H4 121.799
H3 C2 H4 116.402
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability