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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-114.197589
Energy at 298.15K-114.199032
HF Energy-113.863638
Nuclear repulsion energy31.001637
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
4/u)
Dep P Dep U
1 A1 2956 2870        
2 A1 1795 1743        
3 A1 1566 1520        
4 B1 1185 1151        
5 B2 3021 2933        
6 B2 1285 1247        

Unscaled Zero Point Vibrational Energy (zpe) 5904.8 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 5731.8 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
9.50075 1.26738 1.11821

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 0.683
C2 0.000 0.000 -0.536
H3 0.000 0.938 -1.125
H4 0.000 -0.938 -1.125

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.21922.03752.0375
C21.21921.10801.1080
H32.03751.10801.8765
H42.03751.10801.8765

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.140 O1 C2 H4 122.140
H3 C2 H4 115.719
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability