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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CID/cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-114.284007
Energy at 298.15K-114.285463
HF Energy-113.912763
Nuclear repulsion energy31.590364
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-pVTZ
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 3024 2802 53.55      
2 A1 1899 1759 96.18      
3 A1 1593 1476 10.35      
4 B1 1256 1163 3.80      
5 B2 3096 2869 102.15      
6 B2 1318 1221 15.63      

Unscaled Zero Point Vibrational Energy (zpe) 6092.5 cm-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 5644.7 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-pVTZ
ABC
9.66543 1.32139 1.16247

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.669
C2 0.000 0.000 -0.524
H3 0.000 0.930 -1.104
H4 0.000 -0.930 -1.104

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.19342.00222.0022
C21.19341.09601.0960
H32.00221.09601.8604
H42.00221.09601.8604

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.926 O1 C2 H4 121.926
H3 C2 H4 116.148
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability