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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CID/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 CID/CEP-121G
 hartrees
Energy at 0K-22.473617
Energy at 298.15K-22.475060
HF Energy-22.265463
Nuclear repulsion energy17.357027
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/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 2965 2740 38.00      
2 A1 1709 1579 43.83      
3 A1 1548 1431 16.80      
4 B1 1184 1094 9.08      
5 B2 3065 2832 110.25      
6 B2 1270 1174 11.44      

Unscaled Zero Point Vibrational Energy (zpe) 5870.7 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 5424.5 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/CEP-121G
ABC
9.39979 1.21702 1.07751

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.697
C2 0.000 0.000 -0.553
H3 0.000 0.943 -1.129
H4 0.000 -0.943 -1.129

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.25062.05532.0553
C21.25061.10501.1050
H32.05531.10501.8865
H42.05531.10501.8865

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.388 O1 C2 H4 121.388
H3 C2 H4 117.224
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability