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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCSD=FULL/CEP-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/CEP-31G
 hartrees
Energy at 0K-22.467943
Energy at 298.15K-22.469371
HF Energy-22.259232
Nuclear repulsion energy17.109778
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-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2964 2964 68.30      
2 A1 1634 1634 26.01      
3 A1 1487 1487 15.65      
4 B1 1125 1125 14.43      
5 B2 3057 3057 148.60      
6 B2 1228 1228 9.03      

Unscaled Zero Point Vibrational Energy (zpe) 5747.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5747.8 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=FULL/CEP-31G
ABC
9.17393 1.18054 1.04595

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.708
C2 0.000 0.000 -0.563
H3 0.000 0.955 -1.143
H4 0.000 -0.955 -1.143

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.27082.08252.0825
C21.27081.11711.1171
H32.08251.11711.9096
H42.08251.11711.9096

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.274 O1 C2 H4 121.274
H3 C2 H4 117.452
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability