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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCSD=FULL/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 CCSD=FULL/cc-pVDZ
 hartrees
Energy at 0K-114.213089
Energy at 298.15K 
HF Energy-113.875421
Nuclear repulsion energy31.115188
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-pVDZ
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 2957 2957 53.04      
2 A1 1832 1832 83.85      
3 A1 1551 1551 4.40      
4 B1 1197 1197 2.23      
5 B2 3022 3022 151.20      
6 B2 1280 1280 17.64      

Unscaled Zero Point Vibrational Energy (zpe) 5919.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5919.9 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-pVDZ
ABC
9.39724 1.28115 1.12744

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.680
C2 0.000 0.000 -0.530
H3 0.000 0.943 -1.128
H4 0.000 -0.943 -1.128

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20982.03892.0389
C21.20981.11681.1168
H32.03891.11681.8868
H42.03891.11681.8868

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.359 O1 C2 H4 122.359
H3 C2 H4 115.281
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability