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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: QCISD(T)/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 QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-114.334494
Energy at 298.15K-114.335939
HF Energy-113.911162
Nuclear repulsion energy31.210102
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)/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2926 2776        
2 A1 1777 1686        
3 A1 1542 1462        
4 B1 1191 1130        
5 B2 2991 2837        
6 B2 1273 1207        

Unscaled Zero Point Vibrational Energy (zpe) 5849.8 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 5549.1 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 QCISD(T)/cc-pVTZ
ABC
9.53226 1.28717 1.13403

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

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 -0.532
H3 0.000 0.937 -1.116
H4 0.000 -0.937 -1.116

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.21012.02352.0235
C21.21011.10361.1036
H32.02351.10361.8734
H42.02351.10361.8734

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.921 O1 C2 H4 121.921
H3 C2 H4 116.158
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability