CCCBDB listing of experimental data page 2

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	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Molecule problem. Defaulted to H₂CO
You are here: Experimental > One molecule all properties

Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-108.70	0.50	kJ mol^-1	Gurvich
Hfg(0K)	-104.86	0.50	kJ mol^-1	Gurvich
Entropy (298.15K)	218.76		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	10.02		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	35.39		J K^-1 mol^-1	Gurvich

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A₁	2782		1982Nak/Kon:3860	75.5	7.1	1982Nak/Kon:3860		CH₂ s-stretch
2	A₁	1746		1982Nak/Kon:3860	74.0	5.3	1982Nak/Kon:3860		CO stretch
3	A₁	1500		1982Nak/Kon:3860	11.2	1.0	1982Nak/Kon:3860		CH₂ scissors
4	B₁	1167		1982Nak/Kon:3860	6.5	0.6	1982Nak/Kon:3860		CH₂ wag
5	B₂	2843		1982Nak/Kon:3860	87.6	8.0	1982Nak/Kon:3860		CH₂ a-str
6	B₂	1249		1982Nak/Kon:3860	9.9	1.0	1982Nak/Kon:3860		CH₂ rock

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.111		2	3			Gurvich
rCO	1.205		1	2			Gurvich
aHCH	116.133		3	2	4		Gurvich
aHCO	121.9		1	2	3		Gurvich	from aHCH by symmetry

Atom	y (Å)	z (Å)
O1	0.0000	1.2050
C2	0.0000	0.0000
H3	0.9429	-0.5876
H4	-0.9429	-0.5876

	O1	C2	H3	H4
O1		1.2050	2.0255	2.0255
C2	1.2050		1.1110	1.1110
H3	2.0255	1.1110		1.8857
H4	2.0255	1.1110	1.8857

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A₁	C_2v	True				2.332	2003The/Cal:8910-8915	MW μ₀	C_2v	1	2

squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1974Hel/Hel(II/6)	Hellwege, KH and AM Hellwege (eds.). Landolt-Bornstein: Group II: Volume 6 Molecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy Springer-Verlag. Berlin. 1974.	10.1007/b19951
1976Bur/Mic:223	PD Burrow, JA Michejda "Electron Transmission Study of the Formaldehyde Electron Affinity" Chem. Phys. Lett. 42(2) 223, 1976	10.1016/0009-2614(76)80351-X
1982Nak/Kon:3860	T Nakanaga, S Kondo, S Saeki "Infrared band intensities of formaldehyde and formaldehyde-d2" J. Chem. Phys. 76(8) 3860, 1982	10.1063/1.443527
1997Oln/Can:59	TN Olney, NM Cann, G Cooper, CE Brion, Absolute scale determination for photoabsorption spectra and the calculation of molecular properties using dipole sum-rules, Chem. Phys. 223 (1997) 59-98	10.1016/S0301-0104(97)00145-6
2003The/Cal:8910-8915	P Theule´ , A Callegari, TR Rizzo, JS Muenter "Fluorescence detected microwave Stark effect measurements in excited vibrational states of H2CO" J. Chem. Phys. 119, 8910 (2003)	10.1063/1.1614771
2008Sch/Mei:44	A.M. Schulenburg, M. Meisinger, P.P. Radi, F. Merkt "The formaldehyde cation: Rovibrational energy level structure and Coriolis interaction near the adiabatic ionization threshold" J. Molecular Spectroscopy 250 (2008) 44 - 50	10.1016/j.jms.2008.04.005
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	121.933		O1	C2	H4	121.933
H3	C2	H4	116.134

Bond Type	Count
H-C	2
C=O	1

Vibrational Quantum numbers	Dip z	Dip total	Squib	Comment
0	2.332	2.332	2003The/Cal:8910-8915	±0.0005
ν1 = 1	2.294	2.294	2003The/Cal:8910-8915	±0.0050
ν2 = 1	2.347	2.347	2003The/Cal:8910-8915	±0.0015
ν2 = 2	2.361	2.361	2003The/Cal:8910-8915	±0.0020
ν3 = 1	2.325	2.325	2003The/Cal:8910-8915	±0.0025
ν4 = 1	2.309	2.309	2003The/Cal:8910-8915	±0.0005
ν4 = 4	2.272	2.272	2003The/Cal:8910-8915	±0.0086
ν5 = 1	2.284	2.284	2003The/Cal:8910-8915	±0.0047
ν5 = 2	2.294	2.294	2003The/Cal:8910-8915	±0.0047
ν6 = 1	2.329	2.329	2003The/Cal:8910-8915	±0.0005
ν2=1 ν4=4	2.283	2.283	2003The/Cal:8910-8915	±0.0033
ν2=2 ν4=2	2.322	2.322	2003The/Cal:8910-8915	±0.047

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Experimental data for H2CO (Formaldehyde)

Experimental data for H₂CO (Formaldehyde)