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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP2=FULL/Sadlej_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 MP2=FULL/Sadlej_pVTZ
 hartrees
Energy at 0K-114.257491
Energy at 298.15K-114.258936
HF Energy-113.898983
Nuclear repulsion energy30.937198
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 MP2=FULL/Sadlej_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 2937 2937 67.98      
2 A1 1751 1751 70.51      
3 A1 1516 1516 7.89      
4 B1 1210 1210 5.85      
5 B2 3027 3027 93.68      
6 B2 1253 1253 10.33      

Unscaled Zero Point Vibrational Energy (zpe) 5846.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5846.9 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 MP2=FULL/Sadlej_pVTZ
ABC
9.28352 1.26707 1.11490

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/Sadlej_pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.683
C2 0.000 0.000 -0.537
H3 0.000 0.949 -1.122
H4 0.000 -0.949 -1.122

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.22042.03992.0399
C21.22041.11501.1150
H32.03991.11501.8983
H42.03991.11501.8983

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.654 O1 C2 H4 121.654
H3 C2 H4 116.692
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability