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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CISD/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-22.624980
Energy at 298.15K-22.626429
HF Energy-22.325758
Nuclear repulsion energy17.704679
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/CEP-121G*
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 3014 2778 60.23      
2 A1 1833 1689 98.89      
3 A1 1581 1458 9.50      
4 B1 1228 1132 3.49      
5 B2 3094 2852 127.85      
6 B2 1298 1197 13.47      

Unscaled Zero Point Vibrational Energy (zpe) 6023.9 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 5552.9 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 CISD/CEP-121G*
ABC
9.50308 1.27900 1.12728

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/CEP-121G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.680
C2 0.000 0.000 -0.535
H3 0.000 0.938 -1.116
H4 0.000 -0.938 -1.116

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.21512.02622.0262
C21.21511.10341.1034
H32.02621.10341.8762
H42.02621.10341.8762

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.765 O1 C2 H4 121.765
H3 C2 H4 116.470
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability