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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CID/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 CID/6-311G*
 hartrees
Energy at 0K-114.204621
Energy at 298.15K-114.206074
HF Energy-113.895040
Nuclear repulsion energy31.491202
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/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 3011 2797 50.42      
2 A1 1896 1762 95.25      
3 A1 1597 1483 7.36      
4 B1 1233 1146 3.14      
5 B2 3083 2864 129.19      
6 B2 1320 1226 17.32      

Unscaled Zero Point Vibrational Energy (zpe) 6069.7 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 5639.3 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/6-311G*
ABC
9.55027 1.31461 1.15555

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.671
C2 0.000 0.000 -0.525
H3 0.000 0.936 -1.108
H4 0.000 -0.936 -1.108

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.19622.00972.0097
C21.19621.10221.1022
H32.00971.10221.8716
H42.00971.10221.8716

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.895 O1 C2 H4 121.895
H3 C2 H4 116.209
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability