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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP3/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 MP3/cc-pVTZ
 hartrees
Energy at 0K-114.311977
Energy at 298.15K 
HF Energy-113.912429
Nuclear repulsion energy31.481533
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/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 2985 2820 49.54      
2 A1 1871 1767 82.36      
3 A1 1573 1486 8.72      
4 B1 1225 1158 4.72      
5 B2 3060 2890 100.46      
6 B2 1301 1229 14.96      

Unscaled Zero Point Vibrational Energy (zpe) 6007.1 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 5674.9 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 MP3/cc-pVTZ
ABC
9.59766 1.31237 1.15450

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.671
C2 0.000 0.000 -0.526
H3 0.000 0.933 -1.107
H4 0.000 -0.933 -1.107

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.19792.00832.0083
C21.19791.09921.0992
H32.00831.09921.8670
H42.00831.09921.8670

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.867 O1 C2 H4 121.867
H3 C2 H4 116.266
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability