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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP2/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 MP2/cc-pVDZ
 hartrees
Energy at 0K-114.193235
Energy at 298.15K-114.194680
HF Energy-113.874745
Nuclear repulsion energy31.000436
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/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 2965 2825 60.83 184.83 0.15 0.27
2 A1 1783 1699 67.75 1.12 0.68 0.81
3 A1 1547 1474 3.26 16.83 0.57 0.73
4 B1 1199 1142 2.40 1.89 0.75 0.86
5 B2 3034 2890 162.91 98.85 0.75 0.86
6 B2 1275 1214 14.90 5.18 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5901.7 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 5621.4 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/cc-pVDZ
ABC
9.41698 1.26933 1.11855

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.683
C2 0.000 0.000 -0.533
H3 0.000 0.942 -1.132
H4 0.000 -0.942 -1.132

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.21592.04472.0447
C21.21591.11651.1165
H32.04471.11651.8848
H42.04471.11651.8848

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.427 O1 C2 H4 122.427
H3 C2 H4 115.146
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability