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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP3/daug-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 MP3/daug-cc-pVTZ
 hartrees
Energy at 0K-114.321271
Energy at 298.15K 
HF Energy-113.914654
Nuclear repulsion energy31.451118
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/daug-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 2985 2985 51.74      
2 A1 1857 1857 88.65      
3 A1 1558 1558 10.33      
4 B1 1216 1216 7.01      
5 B2 3062 3062 79.97      
6 B2 1289 1289 13.76      

Unscaled Zero Point Vibrational Energy (zpe) 5983.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5983.4 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 MP3/daug-cc-pVTZ
ABC
9.55577 1.31058 1.15251

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.672
C2 0.000 0.000 -0.528
H3 0.000 0.936 -1.105
H4 0.000 -0.936 -1.105

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.19962.00782.0078
C21.19961.09911.0991
H32.00781.09911.8711
H42.00781.09911.8711

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.663 O1 C2 H4 121.663
H3 C2 H4 116.673
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability