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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP3=FULL/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/Def2TZVPP
 hartrees
Energy at 0K-114.354464
Energy at 298.15K 
HF Energy-113.918005
Nuclear repulsion energy31.543794
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 MP3=FULL/Def2TZVPP
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 2988 2988 49.13      
2 A1 1870 1870 87.12      
3 A1 1578 1578 9.41      
4 B1 1228 1228 4.92      
5 B2 3062 3062 93.74      
6 B2 1302 1302 14.15      

Unscaled Zero Point Vibrational Energy (zpe) 6013.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6013.8 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 MP3=FULL/Def2TZVPP
ABC
9.62241 1.31797 1.15920

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.670
C2 0.000 0.000 -0.526
H3 0.000 0.932 -1.103
H4 0.000 -0.932 -1.103

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.19572.00342.0034
C21.19571.09671.0967
H32.00341.09671.8646
H42.00341.09671.8646

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.777 O1 C2 H4 121.777
H3 C2 H4 116.446
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability