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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: QCISD(T)/6-31G(2df,p)

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(T)/6-31G(2df,p)
 hartrees
Energy at 0K-114.276472
Energy at 298.15K-114.277917
HF Energy-113.877164
Nuclear repulsion energy31.195224
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(T)/6-31G(2df,p)
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 2951 2951        
2 A1 1794 1794        
3 A1 1554 1554        
4 B1 1194 1194        
5 B2 3013 3013        
6 B2 1282 1282        

Unscaled Zero Point Vibrational Energy (zpe) 5893.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5893.8 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 QCISD(T)/6-31G(2df,p)
ABC
9.55474 1.28497 1.13264

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.679
C2 0.000 0.000 -0.531
H3 0.000 0.936 -1.121
H4 0.000 -0.936 -1.121

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20972.02822.0282
C21.20971.10601.1060
H32.02821.10601.8712
H42.02821.10601.8712

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.229 O1 C2 H4 122.229
H3 C2 H4 115.543
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability