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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CID/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/aug-cc-pVQZ
 hartrees
Energy at 0K-114.318613
Energy at 298.15K-114.320068
HF Energy-113.922555
Nuclear repulsion energy31.651526
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 CID/aug-cc-pVQZ
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 3029 3029 57.23      
2 A1 1898 1898 106.59      
3 A1 1587 1587 12.69      
4 B1 1254 1254 5.76      
5 B2 3104 3104 82.12      
6 B2 1314 1314 14.48      

Unscaled Zero Point Vibrational Energy (zpe) 6092.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6092.9 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 CID/aug-cc-pVQZ
ABC
9.65383 1.32793 1.16736

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.668
C2 0.000 0.000 -0.523
H3 0.000 0.931 -1.100
H4 0.000 -0.931 -1.100

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.19091.99761.9976
C21.19091.09491.0949
H31.99761.09491.8615
H41.99761.09491.8615

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.779 O1 C2 H4 121.779
H3 C2 H4 116.443
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability