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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCSD(T)=FULL/cc-pCVDZ

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/cc-pCVDZ
 hartrees
Energy at 0K-114.298862
Energy at 298.15K-114.300307
HF Energy-113.875503
Nuclear repulsion energy31.018851
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/cc-pCVDZ
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 2926 2835        
2 A1 1789 1733        
3 A1 1538 1490        
4 B1 1179 1142        
5 B2 2989 2896        
6 B2 1268 1229        

Unscaled Zero Point Vibrational Energy (zpe) 5844.2 cm-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 5661.9 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/cc-pCVDZ
ABC
9.37512 1.27231 1.12028

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pCVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.682
C2 0.000 0.000 -0.532
H3 0.000 0.945 -1.131
H4 0.000 -0.945 -1.131

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.21412.04462.0446
C21.21411.11861.1186
H32.04461.11861.8890
H42.04461.11861.8890

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.394 O1 C2 H4 122.394
H3 C2 H4 115.212
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability