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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCSD=FULL/6-311G*

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=FULL/6-311G*
 hartrees
Energy at 0K-114.269973
Energy at 298.15K-114.271419
HF Energy-113.894173
Nuclear repulsion energy31.289169
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=FULL/6-311G*
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 2946 2946 54.18      
2 A1 1831 1831 81.63      
3 A1 1567 1567 7.72      
4 B1 1198 1198 3.49      
5 B2 3013 3013 136.14      
6 B2 1295 1295 14.92      

Unscaled Zero Point Vibrational Energy (zpe) 5924.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5924.4 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=FULL/6-311G*
ABC
9.46880 1.29668 1.14050

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-311G*

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 -0.529
H3 0.000 0.940 -1.114
H4 0.000 -0.940 -1.114

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20472.02172.0217
C21.20471.10711.1071
H32.02171.10711.8796
H42.02171.10711.8796

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.909 O1 C2 H4 121.909
H3 C2 H4 116.183
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability