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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: QCISD(TQ)/6-311G*

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)/6-311G*
 hartrees
Energy at 0K-114.243887
Energy at 298.15K-114.245330
HF Energy-113.893448
Nuclear repulsion energy31.159497
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)/6-311G*
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 2918 2918        
2 A1 1789 1789        
3 A1 1554 1554        
4 B1 1175 1175        
5 B2 2985 2985        
6 B2 1282 1282        

Unscaled Zero Point Vibrational Energy (zpe) 5851.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5851.4 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)/6-311G*
ABC
9.43267 1.28487 1.13084

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/6-311G*

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 -0.532
H3 0.000 0.942 -1.118
H4 0.000 -0.942 -1.118

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.21072.02862.0286
C21.21071.10911.1091
H32.02861.10911.8832
H42.02861.10911.8832

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.898 O1 C2 H4 121.898
H3 C2 H4 116.204
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability