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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: QCISD(T)/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)/LANL2DZ
 hartrees
Energy at 0K-114.058514
Energy at 298.15K-114.059942
HF Energy-113.825965
Nuclear repulsion energy30.151594
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 QCISD(T)/LANL2DZ
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 2935 2799        
2 A1 1621 1546        
3 A1 1480 1411        
4 B1 1144 1091        
5 B2 3019 2880        
6 B2 1227 1170        

Unscaled Zero Point Vibrational Energy (zpe) 5712.9 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 5448.4 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 QCISD(T)/LANL2DZ
ABC
9.32217 1.18969 1.05505

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.705
C2 0.000 0.000 -0.560
H3 0.000 0.947 -1.142
H4 0.000 -0.947 -1.142

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.26472.07602.0760
C21.26471.11201.1120
H32.07601.11201.8944
H42.07601.11201.8944

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.596 O1 C2 H4 121.596
H3 C2 H4 116.807
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability