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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-114.197740
Energy at 298.15K 
HF Energy-113.873377
Nuclear repulsion energy31.243967
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 MP3/6-31+G**
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 3058 2846 46.73      
2 A1 1860 1731 86.05      
3 A1 1593 1482 5.10      
4 B1 1222 1137 5.04      
5 B2 3142 2924 95.26      
6 B2 1303 1213 12.39      

Unscaled Zero Point Vibrational Energy (zpe) 6089.4 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 5666.1 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 MP3/6-31+G**
ABC
9.60963 1.28841 1.13609

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.678
C2 0.000 0.000 -0.533
H3 0.000 0.933 -1.110
H4 0.000 -0.933 -1.110

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.21112.01682.0168
C21.21111.09691.0969
H32.01681.09691.8658
H42.01681.09691.8658

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.736 O1 C2 H4 121.736
H3 C2 H4 116.527
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability