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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP3/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 MP3/cc-pVDZ
 hartrees
Energy at 0K-114.201291
Energy at 298.15K 
HF Energy-113.875967
Nuclear repulsion energy31.224980
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/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 2981 2826 45.57      
2 A1 1872 1775 85.02      
3 A1 1563 1481 3.61      
4 B1 1208 1145 2.85      
5 B2 3054 2895 140.19      
6 B2 1291 1224 19.46      

Unscaled Zero Point Vibrational Energy (zpe) 5984.5 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 5672.7 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 MP3/cc-pVDZ
ABC
9.40445 1.29183 1.13581

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.677
C2 0.000 0.000 -0.528
H3 0.000 0.943 -1.124
H4 0.000 -0.943 -1.124

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20462.03242.0324
C21.20461.11541.1154
H32.03241.11541.8861
H42.03241.11541.8861

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.282 O1 C2 H4 122.282
H3 C2 H4 115.435
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability