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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP2/aug-cc-pCVTZ

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/aug-cc-pCVTZ
 hartrees
Energy at 0K-114.321050
Energy at 298.15K 
HF Energy-113.913679
Nuclear repulsion energy31.197161
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/aug-cc-pCVTZ
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 2972 2972 66.70 175.37 0.09 0.17
2 A1 1754 1754 68.02 6.36 0.15 0.26
3 A1 1540 1540 10.82 11.55 0.32 0.48
4 B1 1197 1197 7.06 0.31 0.75 0.86
5 B2 3049 3049 88.61 91.38 0.75 0.86
6 B2 1268 1268 9.39 1.05 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5889.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5889.4 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/aug-cc-pCVTZ
ABC
9.54208 1.28563 1.13298

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pCVTZ

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 -0.534
H3 0.000 0.936 -1.112
H4 0.000 -0.936 -1.112

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.21232.02032.0203
C21.21231.10021.1002
H32.02031.10021.8724
H42.02031.10021.8724

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.688 O1 C2 H4 121.688
H3 C2 H4 116.623
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability