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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP2=FULL/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-114.044393
Energy at 298.15K-114.045826
HF Energy-113.825742
Nuclear repulsion energy30.115456
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/LANL2DZ
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 3000 2828 75.74      
2 A1 1620 1527 15.80      
3 A1 1477 1393 18.86      
4 B1 1179 1111 13.17      
5 B2 3097 2919 123.81      
6 B2 1243 1172 5.60      

Unscaled Zero Point Vibrational Energy (zpe) 5807.8 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 5475.0 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 MP2=FULL/LANL2DZ
ABC
9.40545 1.18386 1.05151

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.707
C2 0.000 0.000 -0.562
H3 0.000 0.943 -1.141
H4 0.000 -0.943 -1.141

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.26902.07482.0748
C21.26901.10661.1066
H32.07481.10661.8860
H42.07481.10661.8860

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.556 O1 C2 H4 121.556
H3 C2 H4 116.887
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability