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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/TZVP
 hartrees
Energy at 0K-114.255767
Energy at 298.15K 
HF Energy-113.909381
Nuclear repulsion energy31.379195
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 CCD/TZVP
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 2991 2836 51.36      
2 A1 1845 1749 78.42      
3 A1 1593 1510 6.78      
4 B1 1222 1158 2.84      
5 B2 3065 2906 113.55      
6 B2 1310 1242 13.53      

Unscaled Zero Point Vibrational Energy (zpe) 6013.5 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 5700.8 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 CCD/TZVP
ABC
9.57658 1.30272 1.14673

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.674
C2 0.000 0.000 -0.529
H3 0.000 0.935 -1.110
H4 0.000 -0.935 -1.110

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20252.01392.0139
C21.20251.10061.1006
H32.01391.10061.8690
H42.01391.10061.8690

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.888 O1 C2 H4 121.888
H3 C2 H4 116.224
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability