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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: QCISD(TQ)/SDD

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)/SDD
 hartrees
Energy at 0K-114.060382
Energy at 298.15K-114.061810
HF Energy-113.826289
Nuclear repulsion energy30.172308
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)/SDD
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 2948 2948        
2 A1 1623 1623        
3 A1 1488 1488        
4 B1 1139 1139        
5 B2 3036 3036        
6 B2 1230 1230        

Unscaled Zero Point Vibrational Energy (zpe) 5731.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5731.5 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 QCISD(TQ)/SDD
ABC
9.32454 1.19158 1.05656

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.705
C2 0.000 0.000 -0.560
H3 0.000 0.947 -1.140
H4 0.000 -0.947 -1.140

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.26422.07342.0734
C21.26421.11071.1107
H32.07341.11071.8941
H42.07341.11071.8941

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.497 O1 C2 H4 121.497
H3 C2 H4 117.005
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability