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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: QCISD(TQ)/CEP-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(TQ)/CEP-31G
 hartrees
Energy at 0K-22.473637
Energy at 298.15K-22.475060
HF Energy-22.258488
Nuclear repulsion energy17.060820
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 QCISD(TQ)/CEP-31G
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 2946 2946        
2 A1 1611 1611        
3 A1 1471 1471        
4 B1 1108 1108        
5 B2 3043 3043        
6 B2 1220 1220        

Unscaled Zero Point Vibrational Energy (zpe) 5698.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5698.7 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 QCISD(TQ)/CEP-31G
ABC
9.14287 1.17288 1.03953

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/CEP-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.710
C2 0.000 0.000 -0.565
H3 0.000 0.956 -1.145
H4 0.000 -0.956 -1.145

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.27552.08722.0872
C21.27551.11841.1184
H32.08721.11841.9128
H42.08721.11841.9128

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.219 O1 C2 H4 121.219
H3 C2 H4 117.561
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability