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	hartrees
Energy at 0K	-379.041526
Energy at 298.15K	-379.044667
HF Energy	-379.041526
Nuclear repulsion energy	273.666367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3187	3148	0.26
2	A₁	1832	1810	51.07
3	A₁	1603	1583	3.64
4	A₁	1222	1207	126.17
5	A₁	1040	1028	21.53
6	A₁	852	842	6.03
7	A₁	616	608	0.56
8	A₁	388	384	7.96
9	A₂	954	942	0.00
10	A₂	760	751	0.00
11	A₂	256	253	0.00
12	B₁	833	823	59.52
13	B₁	621	614	0.11
14	B₁	163	161	2.92
15	B₂	3167	3128	0.08
16	B₂	1775	1754	545.73
17	B₂	1287	1271	2.97
18	B₂	1016	1004	33.95
19	B₂	847	837	125.66
20	B₂	674	666	55.07
21	B₂	544	537	4.05

Atom	y (Å)	z (Å)
O1	0.000	0.965
C2	1.135	0.163
C3	-1.135	0.163
O4	2.247	0.604
O5	-2.247	0.604
C6	0.669	-1.263
C7	-0.669	-1.263
H8	1.367	-2.095
H9	-1.367	-2.095

	O1	C2	C3	O4	O5	C6	C7	H8	H9
O1		1.3894	1.3894	2.2755	2.2755	2.3260	2.3260	3.3517	3.3517
C2	1.3894		2.2692	1.1964	3.4100	1.4998	2.2990	2.2702	3.3702
C3	1.3894	2.2692		3.4100	1.1964	2.2990	1.4998	3.3702	2.2702
O4	2.2755	1.1964	3.4100		4.4934	2.4441	3.4620	2.8390	4.5106
O5	2.2755	3.4100	1.1964	4.4934		3.4620	2.4441	4.5106	2.8390
C6	2.3260	1.4998	2.2990	2.4441	3.4620		1.3380	1.0865	2.1997
C7	2.3260	2.2990	1.4998	3.4620	2.4441	1.3380		2.1997	1.0865
H8	3.3517	2.2702	3.3702	2.8390	4.5106	1.0865	2.1997		2.7341
H9	3.3517	3.3702	2.2702	4.5106	2.8390	2.1997	1.0865	2.7341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	123.114	O1	C2	C6	107.168
O1	C3	O5	123.114	O1	C3	C7	107.168
C2	O1	C3	109.489	C2	C6	C7	108.087
C2	C6	H8	121.936	C3	C7	C6	108.087
C3	C7	H9	121.936	O4	C2	C6	129.718
O5	C3	C7	129.718	C6	C7	H9	129.977
C7	C6	H8	129.977

All results from a given calculation for C₄H₂O₃ (Maleic Anhydride)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	O	-0.122
2	C	0.221
3	C	0.221
4	O	-0.188
5	O	-0.188
6	C	-0.115
7	C	-0.115
8	H	0.143
9	H	0.143

<r²>	172.403
(<r²>)^1/2	13.130

All results from a given calculation for C4H2O3 (Maleic Anhydride)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₂O₃ (Maleic Anhydride)