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	hartrees
Energy at 0K	-262.683817
Energy at 298.15K	-262.684844
HF Energy	-262.683817
Nuclear repulsion energy	160.256790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3135	3092	0.00
2	A_g	2198	2168	0.00
3	A_g	1622	1600	0.00
4	A_g	1313	1295	0.00
5	A_g	1015	1001	0.00
6	A_g	527	519	0.00
7	A_g	249	246	0.00
8	A_u	959	945	58.37
9	A_u	549	542	0.83
10	A_u	122	121	13.43
11	B_g	869	857	0.00
12	B_g	365	360	0.00
13	B_u	3143	3099	2.94
14	B_u	2221	2190	2.53
15	B_u	1290	1273	2.92
16	B_u	1028	1014	6.26
17	B_u	520	513	2.17
18	B_u	134	132	14.50

Atom	x (Å)	y (Å)
C1	-0.333	0.595
C2	0.333	-0.595
C3	0.333	1.852
C4	-0.333	-1.852
N5	0.869	2.912
N6	-0.869	-2.912
H7	-1.428	0.617
H8	1.428	-0.617

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3644	1.4219	2.4472	2.6103	3.5485	1.0952	2.1380
C2	1.3644		2.4472	1.4219	3.5485	2.6103	2.1380	1.0952
C3	1.4219	2.4472		3.7629	1.1885	4.9134	2.1507	2.7007
C4	2.4472	1.4219	3.7629		4.9134	1.1885	2.7007	2.1507
N5	2.6103	3.5485	1.1885	4.9134		6.0786	3.2474	3.5733
N6	3.5485	2.6103	4.9134	1.1885	6.0786		3.5733	3.2474
H7	1.0952	2.1380	2.1507	2.7007	3.2474	3.5733		3.1112
H8	2.1380	1.0952	2.7007	2.1507	3.5733	3.2474	3.1112

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.854	C1	C2	H8	120.349
C1	C3	N5	178.896	C2	C1	C3	122.854
C2	C1	H7	120.349	C2	C4	N6	178.896
C3	C1	H7	116.797	C4	C2	H8	116.797

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: PBEPBE/6-31G

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	-0.065
2	C	-0.065
3	C	0.089
4	C	0.089
5	N	-0.250
6	N	-0.250
7	H	0.226
8	H	0.226

	x	y	z
x	5.540	2.454	0.000
y	2.454	14.881	0.000
z	0.000	0.000	2.802

<r²>	207.023
(<r²>)^1/2	14.388

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)