CCCBDB listing of experimental data page 2

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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	3132		2011Vog/Dem:337-343				solid	CH stretch
2	A₁	1865						gas	C=O str
3	A₁	1595						solid	C=C str
4	A₁	1232						gas	CO stretch
5	A₁	1066						solid	CH bend
6	A₁	872						solid	CC s-stretch
7	A₁	641						solid	ring deform
8	A₁	415						solid	C=O bend
9	A₂	959						solid	CH out-of-plane bend
10	A₂	768						solid	ring deform
11	A₂	275						solid	C=O bend
12	B₁	840						gas B1 B2 switched	CH out-of-plane bend
13	B₁	631						solid B1 B2 switched	ring deform
14	B₁	161						gas B1 B2 switched	CO op-bend
15	B₂	3120						gas B1 B2 switched	CH stretch
16	B₂	1805						gas B1 B2 switched	C=O str
17	B₂	1309						solid B1 B2 switched	CH bend
18	B₂	1055						gas B1 B2 switched	CO a-sym str
19	B₂	896						solid B1 B2 switched	CC a-stretch
20	B₂	697						gas B1 B2 switched	ring deform
21	B₂	556						gas B1 B2 switched	C=O bend

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.485	0.001	2	5			2010Vog/Alt:153
rCC	1.332	0.001	6	7			2010Vog/Alt:153
rCO	1.386	0.001	1	2			2010Vog/Alt:153
rCO	1.192	0.001	2	4			2010Vog/Alt:153
rCH	1.078		5	8			2010Vog/Alt:153	assumed
aCCC	107.8	0.1	2	6	7		2010Vog/Alt:153
aCCO	129.2	0.2	4	2	6		2010Vog/Alt:153
aHCC	129.7		6	7	9		2010Vog/Alt:153	assumed
aCCO	108.2	0.1	1	2	6		2010Vog/Alt:153
aCOC	107.9	0.1	2	1	3		2010Vog/Alt:153
aOCO	122.6	0.1	1	2	4		2010Vog/Alt:153

Atom	y (Å)	z (Å)
O1	0.0000	0.9753
C2	1.1206	0.1596
C3	-1.1206	0.1596
O4	2.2308	0.5936
O5	-2.2308	0.5936
C6	0.6654	-1.2539
C7	-0.6654	-1.2539
H8	1.3533	-2.0839
H9	-1.3533	-2.0839

	O1	C2	C3	O4	O5	C6	C7	H8	H9
O1		1.3860	1.3860	2.2632	2.2632	2.3264	2.3264	3.3451	3.3451
C2	1.3860		2.2412	1.1920	3.3794	1.4850	2.2777	2.2556	3.3397
C3	1.3860	2.2412		3.3794	1.1920	2.2777	1.4850	3.3397	2.2556
O4	2.2632	1.1920	3.3794		4.4616	2.4215	3.4353	2.8176	4.4737
O5	2.2632	3.3794	1.1920	4.4616		3.4353	2.4215	4.4737	2.8176
C6	2.3264	1.4850	2.2777	2.4215	3.4353		1.3308	1.0780	2.1826
C7	2.3264	2.2777	1.4850	3.4353	2.4215	1.3308		2.1826	1.0780
H8	3.3451	2.2556	3.3397	2.8176	4.4737	1.0780	2.1826		2.7065
H9	3.3451	3.3397	2.2556	4.4737	2.8176	2.1826	1.0780	2.7065

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	122.600	O1	C2	C6	108.200
O1	C3	O5	122.600	O1	C3	C7	108.200
C2	O1	C3	107.900	C2	C6	C7	107.850
C2	C6	H8	122.500	C3	C7	C6	107.850
C3	C7	H9	122.500	O4	C2	C6	129.200
O5	C3	C7	129.200	C6	C7	H9	129.650
C7	C6	H8	129.650

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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			4.141	4.141	1983Alo/Pas:215-222	± 0.022 D MW μ₀	C_2v	1	2

Vibrational Quantum numbers	Dip total	Squib	Comment
0	4.141	1983Alo/Pas:215-222	± 0.022 D
ν14 = 1	4.171	1983Alo/Pas:215-222	± 0.038 D
ν14 = 2	4.177	1983Alo/Pas:215-222	± 0.017 D

squib	reference	DOI
1983Alo/Pas:215-222	JL Alonso, MR Pastrana, J Pelaez, A Arauzo "Ring-bending potential function and electric dipole moment of maleic anhydride" Spec. Acta A 39, 1983, 215-222	10.1016/0584-8539(83)80139-1
2010Vog/Alt:153	N Vogt, EP Altova, NM Karasev "Equilibrium structure of maleic anhydride from gas-phase electron difraction (GED) and quantum-chemical studies" Journal of Molecular Structure 978 (2010) 153-157	10.1016/j.molstruc.2010.02.037
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C-C	2
C=C	1
H-C	2
C-O	2
C=O	2

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Experimental data for C4H2O3 (Maleic Anhydride)

Experimental data for C₄H₂O₃ (Maleic Anhydride)