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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP2=FULL/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/cc-pCVDZ
 hartrees
Energy at 0K-114.269908
Energy at 298.15K-114.271356
HF Energy-113.875623
Nuclear repulsion energy31.037173
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 MP2=FULL/cc-pCVDZ
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 2966 2831 60.57      
2 A1 1785 1704 67.83      
3 A1 1550 1479 3.54      
4 B1 1201 1146 2.52      
5 B2 3036 2899 162.23      
6 B2 1277 1219 14.63      

Unscaled Zero Point Vibrational Energy (zpe) 5907.0 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 5639.5 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 MP2=FULL/cc-pCVDZ
ABC
9.43595 1.27243 1.12123

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pCVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.682
C2 0.000 0.000 -0.532
H3 0.000 0.941 -1.130
H4 0.000 -0.941 -1.130

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.21442.04212.0421
C21.21441.11521.1152
H32.04211.11521.8829
H42.04211.11521.8829

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.413 O1 C2 H4 122.413
H3 C2 H4 115.174
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability