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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: QCISD/daug-cc-pVDZ

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/daug-cc-pVDZ
 hartrees
Energy at 0K-114.236008
Energy at 298.15K 
HF Energy-113.884287
Nuclear repulsion energy31.001080
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/daug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2946 2946 67.59      
2 A1 1771 1771 87.09      
3 A1 1527 1527 11.24      
4 B1 1188 1188 5.78      
5 B2 3023 3023 101.19      
6 B2 1256 1256 11.37      

Unscaled Zero Point Vibrational Energy (zpe) 5855.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5855.1 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 QCISD/daug-cc-pVDZ
ABC
9.33586 1.27186 1.11937

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.682
C2 0.000 0.000 -0.535
H3 0.000 0.946 -1.122
H4 0.000 -0.946 -1.122

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.21752.03732.0373
C21.21751.11361.1136
H32.03731.11361.8930
H42.03731.11361.8930

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.792 O1 C2 H4 121.792
H3 C2 H4 116.415
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability