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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCSD(T)/CEP-121G*

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)/CEP-121G*
 hartrees
Energy at 0K-22.659037
Energy at 298.15K-22.660477
HF Energy-22.324103
Nuclear repulsion energy17.539512
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)/CEP-121G*
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 2923 2757        
2 A1 1740 1641        
3 A1 1537 1450        
4 B1 1174 1107        
5 B2 3002 2831        
6 B2 1262 1190        

Unscaled Zero Point Vibrational Energy (zpe) 5819.5 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 5488.3 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)/CEP-121G*
ABC
9.37963 1.25275 1.10514

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/CEP-121G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.687
C2 0.000 0.000 -0.541
H3 0.000 0.944 -1.125
H4 0.000 -0.944 -1.125

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.22862.04352.0435
C21.22861.11011.1101
H32.04351.11011.8885
H42.04351.11011.8885

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.719 O1 C2 H4 121.719
H3 C2 H4 116.563
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability