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	hartrees
Energy at 0K	-379.252188
Energy at 298.15K	-379.255534
HF Energy	-379.252188
Nuclear repulsion energy	275.498384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3294	3157	1.16
2	A₁	1931	1850	67.27
3	A₁	1677	1607	3.92
4	A₁	1299	1245	147.21
5	A₁	1072	1028	15.42
6	A₁	898	860	6.41
7	A₁	642	616	0.44
8	A₁	406	389	11.53
9	A₂	982	941	0.00
10	A₂	792	759	0.00
11	A₂	268	257	0.00
12	B₁	866	830	69.77
13	B₁	647	620	0.01
14	B₁	167	161	3.69
15	B₂	3272	3135	0.81
16	B₂	1867	1789	707.01
17	B₂	1333	1277	0.81
18	B₂	1080	1035	75.72
19	B₂	930	891	127.90
20	B₂	709	680	34.29
21	B₂	564	540	2.68

Atom	y (Å)	z (Å)
O1	0.000	0.967
C2	1.124	0.158
C3	-1.124	0.158
O4	2.232	0.601
O5	-2.232	0.601
C6	0.668	-1.256
C7	-0.668	-1.256
H8	1.364	-2.088
H9	-1.364	-2.088

	O1	C2	C3	O4	O5	C6	C7	H8	H9
O1		1.3847	1.3847	2.2622	2.2622	2.3202	2.3202	3.3454	3.3454
C2	1.3847		2.2484	1.1934	3.3857	1.4855	2.2822	2.2590	3.3520
C3	1.3847	2.2484		3.3857	1.1934	2.2822	1.4855	3.3520	2.2590
O4	2.2622	1.1934	3.3857		4.4648	2.4279	3.4432	2.8258	4.4904
O5	2.2622	3.3857	1.1934	4.4648		3.4432	2.4279	4.4904	2.8258
C6	2.3202	1.4855	2.2822	2.4279	3.4432		1.3351	1.0854	2.1954
C7	2.3202	2.2822	1.4855	3.4432	2.4279	1.3351		2.1954	1.0854
H8	3.3454	2.2590	3.3520	2.8258	4.4904	1.0854	2.1954		2.7277
H9	3.3454	3.3520	2.2590	4.4904	2.8258	2.1954	1.0854	2.7277

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	122.499	O1	C2	C6	107.822
O1	C3	O5	122.499	O1	C3	C7	107.822
C2	O1	C3	108.552	C2	C6	C7	107.903
C2	C6	H8	122.194	C3	C7	C6	107.903
C3	C7	H9	122.194	O4	C2	C6	129.679
O5	C3	C7	129.679	C6	C7	H9	129.904
C7	C6	H8	129.904

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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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Number	Element	Mulliken
1	O	-0.503
2	C	0.535
3	C	0.535
4	O	-0.488
5	O	-0.488
6	C	0.564
7	C	0.564
8	H	-0.359
9	H	-0.359

<r²>	170.510
(<r²>)^1/2	13.058

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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