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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP2=FULL/CEP-31G

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/CEP-31G
 hartrees
Energy at 0K-22.456033
Energy at 298.15K-22.457464
HF Energy-22.258392
Nuclear repulsion energy17.057222
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/CEP-31G
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 3006 2834 83.66      
2 A1 1613 1521 13.83      
3 A1 1470 1385 15.45      
4 B1 1154 1088 15.57      
5 B2 3113 2934 158.07      
6 B2 1237 1167 6.67      

Unscaled Zero Point Vibrational Energy (zpe) 5796.4 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 5464.3 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/CEP-31G
ABC
9.24811 1.16791 1.03696

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/CEP-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.712
C2 0.000 0.000 -0.567
H3 0.000 0.951 -1.145
H4 0.000 -0.951 -1.145

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.27902.08602.0860
C21.27901.11271.1127
H32.08601.11271.9019
H42.08601.11271.9019

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.275 O1 C2 H4 121.275
H3 C2 H4 117.450
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability