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	hartrees
Energy at 0K	-261.306944
Energy at 298.15K	-261.308266
HF Energy	-261.306944
Nuclear repulsion energy	160.994095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3114	3086	0.00
2	A_g	2224	2204	0.00
3	A_g	1606	1592	0.00
4	A_g	1312	1300	0.00
5	A_g	1008	999	0.00
6	A_g	551	546	0.00
7	A_g	288	286	0.00
8	A_u	951	943	68.49
9	A_u	641	635	0.71
10	A_u	133	132	9.94
11	B_g	877	869	0.00
12	B_g	454	450	0.00
13	B_u	3124	3096	3.94
14	B_u	2246	2226	0.40
15	B_u	1293	1281	4.72
16	B_u	1019	1010	5.68
17	B_u	577	572	2.05
18	B_u	148	147	12.25

Atom	x (Å)	y (Å)
C1	-0.334	0.592
C2	0.334	-0.592
C3	0.334	1.843
C4	-0.334	-1.843
N5	0.874	2.893
N6	-0.874	-2.893
H7	-1.429	0.612
H8	1.429	-0.612

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3598	1.4173	2.4352	2.5982	3.5269	1.0952	2.1345
C2	1.3598		2.4352	1.4173	3.5269	2.5982	2.1345	1.0952
C3	1.4173	2.4352		3.7455	1.1810	4.8872	2.1495	2.6880
C4	2.4352	1.4173	3.7455		4.8872	1.1810	2.6880	2.1495
N5	2.5982	3.5269	1.1810	4.8872		6.0440	3.2412	3.5484
N6	3.5269	2.5982	4.8872	1.1810	6.0440		3.5484	3.2412
H7	1.0952	2.1345	2.1495	2.6880	3.2412	3.5484		3.1085
H8	2.1345	1.0952	2.6880	2.1495	3.5484	3.2412	3.1085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.531	C1	C2	H8	120.412
C1	C3	N5	179.161	C2	C1	C3	122.531
C2	C1	H7	120.412	C2	C4	N6	179.161
C3	C1	H7	117.057	C4	C2	H8	117.057

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: PBEPBE/3-21G

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	-0.148
2	C	-0.148
3	C	0.323
4	C	0.323
5	N	-0.455
6	N	-0.455
7	H	0.280
8	H	0.280

	x	y	z
x	5.147	2.189	0.000
y	2.189	13.617	0.000
z	0.000	0.000	2.411

<r²>	204.709
(<r²>)^1/2	14.308

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)