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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP2=FULL/SDD

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/SDD
 hartrees
Energy at 0K-114.070210
Energy at 298.15K-114.071644
HF Energy-113.825902
Nuclear repulsion energy30.118886
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/SDD
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 2998 2826 75.84      
2 A1 1621 1528 15.98      
3 A1 1478 1393 19.14      
4 B1 1179 1111 13.05      
5 B2 3095 2918 122.99      
6 B2 1243 1172 5.59      

Unscaled Zero Point Vibrational Energy (zpe) 5806.7 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 5474.0 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/SDD
ABC
9.40306 1.18425 1.05179

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

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
O11.26882.07462.0746
C21.26881.10671.1067
H32.07461.10671.8862
H42.07461.10671.8862

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.548 O1 C2 H4 121.548
H3 C2 H4 116.904
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability