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	hartrees
Energy at 0K	-262.775260
Energy at 298.15K	-262.776403
HF Energy	-262.775260
Nuclear repulsion energy	161.996189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3220	3096	0.00
2	A_g	2366	2274	0.00
3	A_g	1704	1638	0.00
4	A_g	1303	1253	0.00
5	A_g	1034	994	0.00
6	A_g	545	524	0.00
7	A_g	257	247	0.00
8	A_u	975	937	47.84
9	A_u	566	544	2.39
10	A_u	128	123	14.27
11	B_g	862	829	0.00
12	B_g	391	376	0.00
13	B_u	3224	3100	9.15
14	B_u	2382	2290	3.70
15	B_u	1263	1214	2.12
16	B_u	1049	1009	9.98
17	B_u	542	521	0.82
18	B_u	136	131	16.38

Atom	x (Å)	y (Å)
C1	-0.335	0.583
C2	0.335	-0.583
C3	0.335	1.840
C4	-0.335	-1.840
N5	0.863	2.875
N6	-0.863	-2.875
H7	-1.428	0.606
H8	1.428	-0.606

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3457	1.4239	2.4230	2.5865	3.4990	1.0927	2.1268
C2	1.3457		2.4230	1.4239	3.4990	2.5865	2.1268	1.0927
C3	1.4239	2.4230		3.7398	1.1627	4.8650	2.1513	2.6790
C4	2.4230	1.4239	3.7398		4.8650	1.1627	2.6790	2.1513
N5	2.5865	3.4990	1.1627	4.8650		6.0045	3.2244	3.5274
N6	3.4990	2.5865	4.8650	1.1627	6.0045		3.5274	3.2244
H7	1.0927	2.1268	2.1513	2.6790	3.2244	3.5274		3.1022
H8	2.1268	1.0927	2.6790	2.1513	3.5274	3.2244	3.1022

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.034	C1	C2	H8	121.087
C1	C3	N5	178.926	C2	C1	C3	122.034
C2	C1	H7	121.087	C2	C4	N6	178.926
C3	C1	H7	116.879	C4	C2	H8	116.879

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: PBE1PBE/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	C	0.029
2	C	0.029
3	C	-0.010
4	C	-0.010
5	N	-0.110
6	N	-0.110
7	H	0.090
8	H	0.090

	x	y	z
x	5.748	1.946	0.000
y	1.946	13.801	0.000
z	0.000	0.000	3.339

<r²>	202.912
(<r²>)^1/2	14.245

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)