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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP2=FULL/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=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-114.348380
Energy at 298.15K-114.349826
HF Energy-113.913686
Nuclear repulsion energy31.292318
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=FULL/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 2996 2850 66.95 172.99 0.09 0.17
2 A1 1767 1681 69.44 6.36 0.16 0.27
3 A1 1549 1473 10.64 11.23 0.32 0.49
4 B1 1204 1145 6.92 0.30 0.75 0.86
5 B2 3038 2891 88.12 90.67 0.75 0.86
6 B2 1268 1207 9.44 0.97 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5910.7 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 5623.5 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=FULL/aug-cc-pVTZ
ABC
9.62224 1.29287 1.13973

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

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 -0.532
H3 0.000 0.932 -1.109
H4 0.000 -0.932 -1.109

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20872.01452.0145
C21.20871.09641.0964
H32.01451.09641.8646
H42.01451.09641.8646

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.756 O1 C2 H4 121.756
H3 C2 H4 116.487
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability