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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: QCISD/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 QCISD/6-31G
 hartrees
Energy at 0K-114.039726
Energy at 298.15K 
HF Energy-113.804814
Nuclear repulsion energy30.437856
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 QCISD/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 2969 2861 33.18      
2 A1 1693 1631 31.95      
3 A1 1527 1472 21.58      
4 B1 1172 1129 5.59      
5 B2 3041 2931 130.63      
6 B2 1271 1225 9.27      

Unscaled Zero Point Vibrational Energy (zpe) 5836.3 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 5623.9 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 QCISD/6-31G
ABC
9.51608 1.21199 1.07507

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.699
C2 0.000 0.000 -0.553
H3 0.000 0.937 -1.137
H4 0.000 -0.937 -1.137

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.25132.06132.0613
C21.25131.10481.1048
H32.06131.10481.8750
H42.06131.10481.8750

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.942 O1 C2 H4 121.942
H3 C2 H4 116.115
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability