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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCSD=FULL/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=FULL/CEP-121G*
 hartrees
Energy at 0K-22.648413
Energy at 298.15K-22.649857
HF Energy-22.324818
Nuclear repulsion energy17.601411
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=FULL/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 2952 2952 60.25      
2 A1 1779 1779 80.16      
3 A1 1552 1552 9.42      
4 B1 1193 1193 4.32      
5 B2 3032 3032 127.81      
6 B2 1275 1275 11.52      

Unscaled Zero Point Vibrational Energy (zpe) 5891.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5891.0 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=FULL/CEP-121G*
ABC
9.41268 1.26312 1.11367

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.684
C2 0.000 0.000 -0.539
H3 0.000 0.943 -1.121
H4 0.000 -0.943 -1.121

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.22322.03692.0369
C21.22321.10801.1080
H32.03691.10801.8852
H42.03691.10801.8852

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.710 O1 C2 H4 121.710
H3 C2 H4 116.580
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability