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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCSD=FULL/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 CCSD=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-114.360140
Energy at 298.15K 
HF Energy-113.914651
Nuclear repulsion energy31.451669
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/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 2973 2973 58.68      
2 A1 1832 1832 88.32      
3 A1 1553 1553 11.14      
4 B1 1216 1216 6.23      
5 B2 3018 3018 86.86      
6 B2 1281 1281 12.30      

Unscaled Zero Point Vibrational Energy (zpe) 5936.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5936.6 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/daug-cc-pVTZ
ABC
9.60061 1.30935 1.15221

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.672
C2 0.000 0.000 -0.528
H3 0.000 0.933 -1.106
H4 0.000 -0.933 -1.106

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.19992.00822.0082
C21.19991.09791.0979
H32.00821.09791.8667
H42.00821.09791.8667

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.777 O1 C2 H4 121.777
H3 C2 H4 116.447
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability