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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CISD/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/STO-3G
 hartrees
Energy at 0K-112.494287
Energy at 298.15K-112.495688
HF Energy-112.349901
Nuclear repulsion energy30.135212
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 CISD/STO-3G
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 3249 3249 1.79      
2 A1 1817 1817 4.38      
3 A1 1619 1619 0.40      
4 B1 1095 1095 4.58      
5 B2 3373 3373 33.79      
6 B2 1287 1287 19.92      

Unscaled Zero Point Vibrational Energy (zpe) 6219.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6219.9 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 CISD/STO-3G
ABC
9.40462 1.18615 1.05330

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.706
C2 0.000 0.000 -0.554
H3 0.000 0.943 -1.162
H4 0.000 -0.943 -1.162

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.26082.09262.0926
C21.26081.12161.1216
H32.09261.12161.8860
H42.09261.12161.8860

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.781 O1 C2 H4 122.781
H3 C2 H4 114.439
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability