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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP2/aug-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 MP2/aug-cc-pVTZ
 hartrees
Energy at 0K-114.316410
Energy at 298.15K-114.317855
HF Energy-113.913144
Nuclear repulsion energy31.186132
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-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 2973 2833 66.68 175.11 0.09 0.17
2 A1 1753 1670 67.77 6.37 0.15 0.26
3 A1 1540 1468 10.69 11.59 0.32 0.48
4 B1 1197 1141 7.04 0.31 0.75 0.86
5 B2 3048 2904 88.39 91.35 0.75 0.86
6 B2 1267 1207 9.39 1.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5888.9 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 5611.5 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/aug-cc-pVTZ
ABC
9.54672 1.28441 1.13210

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.679
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
O11.21292.02092.0209
C21.21291.10021.1002
H32.02091.10021.8719
H42.02091.10021.8719

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.708 O1 C2 H4 121.708
H3 C2 H4 116.585
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability