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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP3=FULL/daug-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=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-114.232506
Energy at 298.15K 
HF Energy-113.885235
Nuclear repulsion energy31.180141
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=FULL/daug-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 2984 2984 55.62      
2 A1 1833 1833 87.81      
3 A1 1547 1547 8.84      
4 B1 1204 1204 6.93      
5 B2 3070 3070 88.51      
6 B2 1275 1275 13.92      

Unscaled Zero Point Vibrational Energy (zpe) 5956.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5956.0 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=FULL/daug-cc-pVDZ
ABC
9.37811 1.28845 1.13281

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

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 -0.532
H3 0.000 0.944 -1.115
H4 0.000 -0.944 -1.115

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20952.02642.0264
C21.20951.11001.1100
H32.02641.11001.8887
H42.02641.11001.8887

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.705 O1 C2 H4 121.705
H3 C2 H4 116.591
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability