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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/6-311+G(3df,2pd)
 hartrees
Energy at 0K-114.382327
Energy at 298.15K-114.383770
HF Energy-113.911547
Nuclear repulsion energy31.306446
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 CCSD(T)=FULL/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 2932 2932        
2 A1 1787 1787        
3 A1 1538 1538        
4 B1 1188 1188        
5 B2 3002 3002        
6 B2 1269 1269        

Unscaled Zero Point Vibrational Energy (zpe) 5857.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5857.8 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 CCSD(T)=FULL/6-311+G(3df,2pd)
ABC
9.52156 1.29697 1.14148

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.675
C2 0.000 0.000 -0.530
H3 0.000 0.937 -1.111
H4 0.000 -0.937 -1.111

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20572.01732.0173
C21.20571.10251.1025
H32.01731.10251.8744
H42.01731.10251.8744

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.780 O1 C2 H4 121.780
H3 C2 H4 116.440
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability