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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP3=FULL/6-31G

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/6-31G
 hartrees
Energy at 0K-114.028116
Energy at 298.15K 
HF Energy-113.806375
Nuclear repulsion energy30.678066
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/6-31G
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 3027 3027 23.96      
2 A1 1747 1747 36.82      
3 A1 1580 1580 12.14      
4 B1 1190 1190 8.22      
5 B2 3111 3111 110.81      
6 B2 1294 1294 12.07      

Unscaled Zero Point Vibrational Energy (zpe) 5974.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5974.7 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=FULL/6-31G
ABC
9.56951 1.23382 1.09291

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.692
C2 0.000 0.000 -0.548
H3 0.000 0.935 -1.127
H4 0.000 -0.935 -1.127

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.24002.04602.0460
C21.24001.10011.1001
H32.04601.10011.8697
H42.04601.10011.8697

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.811 O1 C2 H4 121.811
H3 C2 H4 116.377
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability