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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCSD(T)=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-112.504711
Energy at 298.15K-112.506101
HF Energy-112.348031
Nuclear repulsion energy29.953708
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/STO-3G
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 3166 3166        
2 A1 1769 1769        
3 A1 1574 1574        
4 B1 1066 1066        
5 B2 3287 3287        
6 B2 1262 1262        

Unscaled Zero Point Vibrational Energy (zpe) 6061.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6061.8 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/STO-3G
ABC
9.32375 1.17104 1.04037

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.711
C2 0.000 0.000 -0.558
H3 0.000 0.947 -1.171
H4 0.000 -0.947 -1.171

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.26842.10632.1063
C21.26841.12811.1281
H32.10631.12811.8942
H42.10631.12811.8942

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.909 O1 C2 H4 122.909
H3 C2 H4 114.182
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability