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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: QCISD(T)/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 QCISD(T)/CEP-121G*
 hartrees
Energy at 0K-22.659604
Energy at 298.15K-22.661044
HF Energy-22.324032
Nuclear repulsion energy17.533481
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(T)/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 2919 2784        
2 A1 1739 1658        
3 A1 1536 1465        
4 B1 1174 1119        
5 B2 2997 2858        
6 B2 1261 1203        

Unscaled Zero Point Vibrational Energy (zpe) 5812.7 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 5543.6 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(T)/CEP-121G*
ABC
9.37676 1.25178 1.10435

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.688
C2 0.000 0.000 -0.542
H3 0.000 0.944 -1.126
H4 0.000 -0.944 -1.126

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.22902.04432.0443
C21.22901.11041.1104
H32.04431.11041.8888
H42.04431.11041.8888

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.731 O1 C2 H4 121.731
H3 C2 H4 116.538
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability