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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCSD(T)=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 CCSD(T)=FULL/6-31G
 hartrees
Energy at 0K-114.046677
Energy at 298.15K-114.048113
HF Energy-113.804334
Nuclear repulsion energy30.374008
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 CCSD(T)=FULL/6-31G
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 2954 2954        
2 A1 1673 1673        
3 A1 1514 1514        
4 B1 1158 1158        
5 B2 3032 3032        
6 B2 1265 1265        

Unscaled Zero Point Vibrational Energy (zpe) 5797.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5797.7 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 CCSD(T)=FULL/6-31G
ABC
9.49199 1.20653 1.07046

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.700
C2 0.000 0.000 -0.554
H3 0.000 0.939 -1.138
H4 0.000 -0.939 -1.138

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.25452.06432.0643
C21.25451.10561.1056
H32.06431.10561.8773
H42.06431.10561.8773

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.892 O1 C2 H4 121.892
H3 C2 H4 116.216
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability