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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-113.431418
Energy at 298.15K-113.432868
HF Energy-113.220378
Nuclear repulsion energy30.814431
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 CID/3-21G*
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 3009 2800 22.95      
2 A1 1765 1642 29.54      
3 A1 1607 1495 10.59      
4 B1 1224 1139 6.12      
5 B2 3070 2857 132.68      
6 B2 1316 1225 13.65      

Unscaled Zero Point Vibrational Energy (zpe) 5995.5 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 5578.8 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 CID/3-21G*
ABC
9.79922 1.24109 1.10158

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.690
C2 0.000 0.000 -0.542
H3 0.000 0.924 -1.135
H4 0.000 -0.924 -1.135

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.23272.04622.0462
C21.23271.09781.0978
H32.04621.09781.8477
H42.04621.09781.8477

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.697 O1 C2 H4 122.697
H3 C2 H4 114.605
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability