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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: QCISD(T)=FULL/cc-pCVTZ

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)=FULL/cc-pCVTZ
 hartrees
Energy at 0K-114.442840
Energy at 298.15K 
HF Energy-113.911957
Nuclear repulsion energy31.264599
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)=FULL/cc-pCVTZ
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 2931 2931        
2 A1 1782 1782        
3 A1 1539 1539        
4 B1 1194 1194        
5 B2 2991 2991        
6 B2 1279 1279        

Unscaled Zero Point Vibrational Energy (zpe) 5858.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5858.0 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)=FULL/cc-pCVTZ
ABC
9.54833 1.29214 1.13812

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.677
C2 0.000 0.000 -0.531
H3 0.000 0.936 -1.114
H4 0.000 -0.936 -1.114

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20772.02042.0204
C21.20771.10261.1026
H32.02041.10261.8718
H42.02041.10261.8718

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.914 O1 C2 H4 121.914
H3 C2 H4 116.171
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability