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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP2/6-311+G(3df,2pd)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311+G(3df,2pd)
 hartrees
Energy at 0K-114.309400
Energy at 298.15K-114.310845
HF Energy-113.911257
Nuclear repulsion energy31.258945
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 MP2/6-311+G(3df,2pd)
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 2972 2823 65.74      
2 A1 1768 1680 69.14      
3 A1 1546 1469 10.02      
4 B1 1200 1140 6.57      
5 B2 3050 2897 89.44      
6 B2 1273 1210 9.67      

Unscaled Zero Point Vibrational Energy (zpe) 5904.7 cm-1
Scaled (by 0.95) Zero Point Vibrational Energy (zpe) 5609.4 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 MP2/6-311+G(3df,2pd)
ABC
9.54593 1.29166 1.13772

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311+G(3df,2pd)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.677
C2 0.000 0.000 -0.532
H3 0.000 0.936 -1.110
H4 0.000 -0.936 -1.110

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20912.01762.0176
C21.20911.10021.1002
H32.01761.10021.8720
H42.01761.10021.8720

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.705 O1 C2 H4 121.705
H3 C2 H4 116.591
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability