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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCSD=FULL/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD=FULL/cc-pVQZ
 hartrees
Energy at 0K-114.410155
Energy at 298.15K 
HF Energy-113.921541
Nuclear repulsion energy31.505072
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 CCSD=FULL/cc-pVQZ
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 2974 2974 57.14      
2 A1 1843 1843 85.84      
3 A1 1563 1563 11.17      
4 B1 1220 1220 4.74      
5 B2 3045 3045 93.09      
6 B2 1295 1295 12.84      

Unscaled Zero Point Vibrational Energy (zpe) 5970.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5970.5 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 CCSD=FULL/cc-pVQZ
ABC
9.61526 1.31428 1.15623

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.671
C2 0.000 0.000 -0.526
H3 0.000 0.933 -1.105
H4 0.000 -0.933 -1.105

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.19742.00572.0057
C21.19741.09741.0974
H32.00571.09741.8653
H42.00571.09741.8653

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.804 O1 C2 H4 121.804
H3 C2 H4 116.392
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability