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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCSD(T)/aug-cc-pVTZ

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)/aug-cc-pVTZ
 hartrees
Energy at 0K-114.342933
Energy at 298.15K-114.344376
HF Energy-113.913219
Nuclear repulsion energy31.192218
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)/aug-cc-pVTZ
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 2933 2844        
2 A1 1766 1713        
3 A1 1530 1484        
4 B1 1181 1146        
5 B2 3001 2910        
6 B2 1261 1223        

Unscaled Zero Point Vibrational Energy (zpe) 5835.4 cm-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 5659.7 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)/aug-cc-pVTZ
ABC
9.50125 1.28631 1.13293

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.678
C2 0.000 0.000 -0.533
H3 0.000 0.938 -1.113
H4 0.000 -0.938 -1.113

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.21152.02232.0223
C21.21151.10301.1030
H32.02231.10301.8764
H42.02231.10301.8764

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 116.551
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability