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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCSD(T)=FULL/6-311+G(3df,2p)

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,2p)
 hartrees
Energy at 0K-114.379443
Energy at 298.15K-114.380887
HF Energy-113.911285
Nuclear repulsion energy31.306586
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,2p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2945 2945        
2 A1 1788 1788        
3 A1 1543 1543        
4 B1 1188 1188        
5 B2 3014 3014        
6 B2 1274 1274        

Unscaled Zero Point Vibrational Energy (zpe) 5875.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5875.5 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 CCSD(T)=FULL/6-311+G(3df,2p)
ABC
9.53035 1.29685 1.14152

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

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
O11.20582.01722.0172
C21.20581.10221.1022
H32.01721.10221.8736
H42.01721.10221.8736

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.794 O1 C2 H4 121.794
H3 C2 H4 116.413
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability