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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCD/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 CCD/cc-pVDZ
 hartrees
Energy at 0K-114.205156
Energy at 298.15K 
HF Energy-113.875670
Nuclear repulsion energy31.164310
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 CCD/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 2961 2833 49.00      
2 A1 1854 1773 78.30      
3 A1 1555 1488 3.27      
4 B1 1201 1149 2.63      
5 B2 3030 2899 144.29      
6 B2 1285 1229 18.82      

Unscaled Zero Point Vibrational Energy (zpe) 5942.9 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 5685.6 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 CCD/cc-pVDZ
ABC
9.37984 1.28648 1.13131

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.678
C2 0.000 0.000 -0.529
H3 0.000 0.944 -1.126
H4 0.000 -0.944 -1.126

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20712.03642.0364
C21.20711.11731.1173
H32.03641.11731.8885
H42.03641.11731.8885

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.310 O1 C2 H4 122.310
H3 C2 H4 115.379
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability