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	hartrees
Energy at 0K	-262.798217
Energy at 298.15K	-262.799361
HF Energy	-262.798217
Nuclear repulsion energy	162.009451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3219	3096	0.00
2	A_g	2362	2272	0.00
3	A_g	1700	1636	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	258	248	0.00
8	A_u	975	938	47.28
9	A_u	566	545	2.40
10	A_u	128	123	14.28
11	B_g	863	830	0.00
12	B_g	392	377	0.00
13	B_u	3223	3101	8.45
14	B_u	2379	2289	3.75
15	B_u	1263	1215	2.09
16	B_u	1049	1009	9.98
17	B_u	542	521	0.82
18	B_u	136	131	16.39

Atom	x (Å)	y (Å)
C1	-0.335	0.584
C2	0.335	-0.584
C3	0.335	1.840
C4	-0.335	-1.840
N5	0.863	2.876
N6	-0.863	-2.876
H7	-1.427	0.607
H8	1.427	-0.607

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3461	1.4233	2.4233	2.5858	3.4993	1.0926	2.1266
C2	1.3461		2.4233	1.4233	3.4993	2.5858	2.1266	1.0926
C3	1.4233	2.4233		3.7396	1.1626	4.8648	2.1508	2.6789
C4	2.4233	1.4233	3.7396		4.8648	1.1626	2.6789	2.1508
N5	2.5858	3.4993	1.1626	4.8648		6.0043	3.2237	3.5276
N6	3.4993	2.5858	4.8648	1.1626	6.0043		3.5276	3.2237
H7	1.0926	2.1266	2.1508	2.6789	3.2237	3.5276		3.1018
H8	2.1266	1.0926	2.6789	2.1508	3.5276	3.2237	3.1018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.073	C1	C2	H8	121.044
C1	C3	N5	178.913	C2	C1	C3	122.073
C2	C1	H7	121.044	C2	C4	N6	178.913
C3	C1	H7	116.883	C4	C2	H8	116.883

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: HSEh1PBE/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	0.032
2	C	0.032
3	C	-0.015
4	C	-0.015
5	N	-0.106
6	N	-0.106
7	H	0.089
8	H	0.089

	x	y	z
x	5.757	1.958	0.000
y	1.958	13.850	0.000
z	0.000	0.000	3.338

<r²>	202.890
(<r²>)^1/2	14.244

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)