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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP3/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-114.349637
Energy at 298.15K 
HF Energy-113.922219
Nuclear repulsion energy31.534106
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/aug-cc-pVQZ
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 2987 2987 52.57      
2 A1 1868 1868 91.60      
3 A1 1564 1564 10.80      
4 B1 1221 1221 6.86      
5 B2 3066 3066 80.08      
6 B2 1295 1295 13.79      

Unscaled Zero Point Vibrational Energy (zpe) 5999.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5999.7 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 MP3/aug-cc-pVQZ
ABC
9.57709 1.31829 1.15878

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/aug-cc-pVQZ

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 0.934 -1.103
H4 0.000 -0.934 -1.103

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.19572.00392.0039
C21.19571.09831.0983
H32.00391.09831.8690
H42.00391.09831.8690

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.692 O1 C2 H4 121.692
H3 C2 H4 116.616
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability