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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CISD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-113.434860
Energy at 298.15K-113.436309
HF Energy-113.220095
Nuclear repulsion energy30.758037
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/3-21G*
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 2994 2798 25.93      
2 A1 1756 1640 32.22      
3 A1 1595 1490 14.99      
4 B1 1222 1141 5.16      
5 B2 3051 2851 141.13      
6 B2 1312 1226 12.84      

Unscaled Zero Point Vibrational Energy (zpe) 5964.3 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 5573.1 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/3-21G*
ABC
9.79802 1.23566 1.09728

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.692
C2 0.000 0.000 -0.543
H3 0.000 0.924 -1.138
H4 0.000 -0.924 -1.138

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.23532.05002.0500
C21.23531.09881.0988
H32.05001.09881.8478
H42.05001.09881.8478

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.771 O1 C2 H4 122.771
H3 C2 H4 114.457
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability