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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCSD(T)=FULL/cc-pCVTZ

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/cc-pCVTZ
 hartrees
Energy at 0K-114.442201
Energy at 298.15K 
HF Energy-113.912031
Nuclear repulsion energy31.278533
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/cc-pCVTZ
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 2932 2833        
2 A1 1786 1726        
3 A1 1545 1493        
4 B1 1194 1154        
5 B2 2999 2898        
6 B2 1277 1234        

Unscaled Zero Point Vibrational Energy (zpe) 5866.7 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 5669.0 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/cc-pCVTZ
ABC
9.55130 1.29344 1.13918

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.676
C2 0.000 0.000 -0.531
H3 0.000 0.936 -1.113
H4 0.000 -0.936 -1.113

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20712.01952.0195
C21.20711.10231.1023
H32.01951.10231.8715
H42.01951.10231.8715

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.904 O1 C2 H4 121.904
H3 C2 H4 116.193
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability