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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCSD=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=FULL/6-31G**
 hartrees
Energy at 0K-114.204534
Energy at 298.15K-114.205984
HF Energy-113.868105
Nuclear repulsion energy31.172679
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/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 3019 3019 47.70      
2 A1 1842 1842 72.04      
3 A1 1595 1595 5.49      
4 B1 1217 1217 1.73      
5 B2 3092 3092 134.34      
6 B2 1305 1305 14.18      

Unscaled Zero Point Vibrational Energy (zpe) 6034.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6034.5 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/6-31G**
ABC
9.65966 1.27989 1.13015

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.680
C2 0.000 0.000 -0.534
H3 0.000 0.930 -1.119
H4 0.000 -0.930 -1.119

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.21342.02552.0255
C21.21341.09951.0995
H32.02551.09951.8610
H42.02551.09951.8610

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.190 O1 C2 H4 122.190
H3 C2 H4 115.620
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability