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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: QCISD(TQ)/6-311+G(3df,2pd)

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)/6-311+G(3df,2pd)
 hartrees
Energy at 0K-114.335309
Energy at 298.15K-114.336751
HF Energy-113.911388
Nuclear repulsion energy31.276555
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)/6-311+G(3df,2pd)
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 2934 2934        
2 A1 1786 1786        
3 A1 1538 1538        
4 B1 1183 1183        
5 B2 3005 3005        
6 B2 1269 1269        

Unscaled Zero Point Vibrational Energy (zpe) 5857.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5857.2 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)/6-311+G(3df,2pd)
ABC
9.50479 1.29459 1.13940

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/6-311+G(3df,2pd)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.676
C2 0.000 0.000 -0.531
H3 0.000 0.938 -1.111
H4 0.000 -0.938 -1.111

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20712.01832.0183
C21.20711.10281.1028
H32.01831.10281.8761
H42.01831.10281.8761

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.724 O1 C2 H4 121.724
H3 C2 H4 116.552
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability