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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CID/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-114.181521
Energy at 298.15K-114.182973
HF Energy-113.876364
Nuclear repulsion energy31.318980
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/cc-pVDZ
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 3014 2785 47.68      
2 A1 1897 1753 96.87      
3 A1 1578 1458 4.57      
4 B1 1233 1139 2.22      
5 B2 3084 2850 140.22      
6 B2 1304 1205 20.07      

Unscaled Zero Point Vibrational Energy (zpe) 6055.0 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 5594.8 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/cc-pVDZ
ABC
9.46102 1.29961 1.14265

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.675
C2 0.000 0.000 -0.526
H3 0.000 0.940 -1.121
H4 0.000 -0.940 -1.121

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20092.02672.0267
C21.20091.11241.1124
H32.02671.11241.8804
H42.02671.11241.8804

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.307 O1 C2 H4 122.307
H3 C2 H4 115.385
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability