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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCSD=FULL/6-31G

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/6-31G
 hartrees
Energy at 0K-114.040155
Energy at 298.15K-114.041594
HF Energy-113.805167
Nuclear repulsion energy30.485855
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/6-31G
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 2981 2981 29.27      
2 A1 1700 1700 29.95      
3 A1 1540 1540 17.44      
4 B1 1173 1173 6.62      
5 B2 3058 3058 118.86      
6 B2 1276 1276 10.01      

Unscaled Zero Point Vibrational Energy (zpe) 5863.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5863.7 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/6-31G
ABC
9.52202 1.21646 1.07866

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.697
C2 0.000 0.000 -0.552
H3 0.000 0.937 -1.135
H4 0.000 -0.937 -1.135

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.24912.05782.0578
C21.24911.10371.1037
H32.05781.10371.8744
H42.05781.10371.8744

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.879 O1 C2 H4 121.879
H3 C2 H4 116.242
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability