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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: QCISD(T)/CEP-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 QCISD(T)/CEP-31G*
 hartrees
Energy at 0K-22.634673
Energy at 298.15K-22.636107
HF Energy-22.319152
Nuclear repulsion energy17.433334
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)/CEP-31G*
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 2945 2809        
2 A1 1755 1674        
3 A1 1524 1453        
4 B1 1157 1103        
5 B2 3025 2885        
6 B2 1247 1189        

Unscaled Zero Point Vibrational Energy (zpe) 5825.9 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 5556.2 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)/CEP-31G*
ABC
9.20882 1.23962 1.09255

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.691
C2 0.000 0.000 -0.544
H3 0.000 0.953 -1.131
H4 0.000 -0.953 -1.131

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.23522.05562.0556
C21.23521.11881.1188
H32.05561.11881.9060
H42.05561.11881.9060

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.595 O1 C2 H4 121.595
H3 C2 H4 116.810
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability