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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: QCISD/daug-cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-114.327783
Energy at 298.15K 
HF Energy-113.914010
Nuclear repulsion energy31.302321
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-pVTZ
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 2953 2953 61.62      
2 A1 1801 1801 87.42      
3 A1 1543 1543 12.29      
4 B1 1204 1204 6.02      
5 B2 3022 3022 90.36      
6 B2 1275 1275 11.59      

Unscaled Zero Point Vibrational Energy (zpe) 5899.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5899.3 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-pVTZ
ABC
9.52954 1.29641 1.14117

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.676
C2 0.000 0.000 -0.531
H3 0.000 0.937 -1.110
H4 0.000 -0.937 -1.110

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20632.01662.0166
C21.20631.10151.1015
H32.01661.10151.8736
H42.01661.10151.8736

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.738 O1 C2 H4 121.738
H3 C2 H4 116.525
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability