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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/6-31G
 hartrees
Energy at 0K-114.021723
Energy at 298.15K-114.023169
HF Energy-113.806337
Nuclear repulsion energy30.669284
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 CISD/6-31G
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 3034 2845 27.09      
2 A1 1744 1636 42.65      
3 A1 1575 1477 18.19      
4 B1 1203 1128 6.39      
5 B2 3111 2918 118.89      
6 B2 1296 1215 11.25      

Unscaled Zero Point Vibrational Energy (zpe) 5981.4 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 5609.3 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 CISD/6-31G
ABC
9.60114 1.23212 1.09198

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.693
C2 0.000 0.000 -0.548
H3 0.000 0.933 -1.128
H4 0.000 -0.933 -1.128

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.24072.04662.0466
C21.24071.09921.0992
H32.04661.09921.8666
H42.04661.09921.8666

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.890 O1 C2 H4 121.890
H3 C2 H4 116.221
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability