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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: QCISD(T)/STO-3G

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)/STO-3G
 hartrees
Energy at 0K-112.504763
Energy at 298.15K-112.506153
HF Energy-112.347956
Nuclear repulsion energy29.947790
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)/STO-3G
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 3158 3158        
2 A1 1770 1770        
3 A1 1575 1575        
4 B1 1066 1066        
5 B2 3277 3277        
6 B2 1261 1261        

Unscaled Zero Point Vibrational Energy (zpe) 6053.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6053.5 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)/STO-3G
ABC
9.32162 1.17054 1.03995

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.711
C2 0.000 0.000 -0.558
H3 0.000 0.947 -1.171
H4 0.000 -0.947 -1.171

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.26852.10732.1073
C21.26851.12871.1287
H32.10731.12871.8944
H42.10731.12871.8944

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.948 O1 C2 H4 122.948
H3 C2 H4 114.104
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability