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	hartrees
Energy at 0K	-262.847851
Energy at 298.15K	-262.848879
HF Energy	-262.847851
Nuclear repulsion energy	161.824975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3104	3083	0.00
2	A_g	2228	2214	0.00
3	A_g	1606	1596	0.00
4	A_g	1274	1265	0.00
5	A_g	1001	995	0.00
6	A_g	527	524	0.00
7	A_g	247	246	0.00
8	A_u	937	931	45.70
9	A_u	541	537	2.31
10	A_u	122	121	15.58
11	B_g	836	831	0.00
12	B_g	370	368	0.00
13	B_u	3111	3091	6.14
14	B_u	2250	2235	1.41
15	B_u	1243	1235	1.66
16	B_u	1015	1008	6.05
17	B_u	527	523	0.56
18	B_u	132	131	18.08

Atom	x (Å)	y (Å)
C1	-0.333	0.588
C2	0.333	-0.588
C3	0.333	1.840
C4	-0.333	-1.840
N5	0.856	2.883
N6	-0.856	-2.883
H7	-1.425	0.612
H8	1.425	-0.612

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3524	1.4181	2.4287	2.5846	3.5106	1.0917	2.1286
C2	1.3524		2.4287	1.4181	3.5106	2.5846	2.1286	1.0917
C3	1.4181	2.4287		3.7403	1.1667	4.8707	2.1442	2.6843
C4	2.4287	1.4181	3.7403		4.8707	1.1667	2.6843	2.1442
N5	2.5846	3.5106	1.1667	4.8707		6.0150	3.2186	3.5410
N6	3.5106	2.5846	4.8707	1.1667	6.0150		3.5410	3.2186
H7	1.0917	2.1286	2.1442	2.6843	3.2186	3.5410		3.1011
H8	2.1286	1.0917	2.6843	2.1442	3.5410	3.2186	3.1011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.457	C1	C2	H8	120.766
C1	C3	N5	178.624	C2	C1	C3	122.457
C2	C1	H7	120.766	C2	C4	N6	178.624
C3	C1	H7	116.777	C4	C2	H8	116.777

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: PBEPBE/aug-cc-pVTZ

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	-0.092
2	C	-0.092
3	C	0.351
4	C	0.351
5	N	-0.506
6	N	-0.506
7	H	0.246
8	H	0.246

	x	y	z
x	7.228	2.338	0.000
y	2.338	16.470	0.000
z	0.000	0.000	5.415

<r²>	204.092
(<r²>)^1/2	14.286

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)