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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP3=FULL/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 MP3=FULL/cc-pVTZ
 hartrees
Energy at 0K-114.340548
Energy at 298.15K 
HF Energy-113.912687
Nuclear repulsion energy31.570245
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 MP3=FULL/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 3008 2805 49.54      
2 A1 1881 1754 82.59      
3 A1 1586 1479 8.93      
4 B1 1241 1157 4.66      
5 B2 3063 2856 98.90      
6 B2 1312 1223 14.94      

Unscaled Zero Point Vibrational Energy (zpe) 6045.0 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 5637.5 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 MP3=FULL/cc-pVTZ
ABC
9.67725 1.31908 1.16085

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.670
C2 0.000 0.000 -0.525
H3 0.000 0.930 -1.103
H4 0.000 -0.930 -1.103

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.19502.00192.0019
C21.19501.09471.0947
H32.00191.09471.8593
H42.00191.09471.8593

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.871 O1 C2 H4 121.871
H3 C2 H4 116.259
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability