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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-22.493628
Energy at 298.15K-22.495064
HF Energy-22.263880
Nuclear repulsion energy17.215181
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 2901 2901 42.73      
2 A1 1646 1646 31.15      
3 A1 1499 1499 22.62      
4 B1 1149 1149 8.75      
5 B2 2998 2998 114.75      
6 B2 1243 1243 9.11      

Unscaled Zero Point Vibrational Energy (zpe) 5717.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5717.4 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
9.30382 1.19476 1.05879

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 0.704
C2 0.000 0.000 -0.559
H3 0.000 0.948 -1.137
H4 0.000 -0.948 -1.137

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.26292.07062.0706
C21.26291.11031.1103
H32.07061.11031.8962
H42.07061.11031.8962

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.362 O1 C2 H4 121.362
H3 C2 H4 117.276
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability