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	hartrees
Energy at 0K	-262.767841
Energy at 298.15K	-262.768887
HF Energy	-262.767841
Nuclear repulsion energy	161.376833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3119	3087	0.00
2	A_g	2237	2214	0.00
3	A_g	1608	1592	0.00
4	A_g	1273	1260	0.00
5	A_g	998	988	0.00
6	A_g	529	523	0.00
7	A_g	249	247	0.00
8	A_u	943	934	38.01
9	A_u	558	552	3.26
10	A_u	124	123	14.87
11	B_g	835	827	0.00
12	B_g	387	383	0.00
13	B_u	3126	3094	4.74
14	B_u	2259	2235	0.48
15	B_u	1239	1226	2.08
16	B_u	1019	1009	5.35
17	B_u	527	522	0.46
18	B_u	131	130	16.68

Atom	x (Å)	y (Å)
C1	-0.333	0.591
C2	0.333	-0.591
C3	0.333	1.844
C4	-0.333	-1.844
N5	0.861	2.890
N6	-0.861	-2.890
H7	-1.427	0.613
H8	1.427	-0.613

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3561	1.4191	2.4343	2.5915	3.5209	1.0940	2.1323
C2	1.3561		2.4343	1.4191	3.5209	2.5915	2.1323	1.0940
C3	1.4191	2.4343		3.7470	1.1725	4.8825	2.1473	2.6894
C4	2.4343	1.4191	3.7470		4.8825	1.1725	2.6894	2.1473
N5	2.5915	3.5209	1.1725	4.8825		6.0321	3.2281	3.5492
N6	3.5209	2.5915	4.8825	1.1725	6.0321		3.5492	3.2281
H7	1.0940	2.1323	2.1473	2.6894	3.2281	3.5492		3.1061
H8	2.1323	1.0940	2.6894	2.1473	3.5492	3.2281	3.1061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.584	C1	C2	H8	120.610
C1	C3	N5	178.778	C2	C1	C3	122.584
C2	C1	H7	120.610	C2	C4	N6	178.778
C3	C1	H7	116.806	C4	C2	H8	116.806

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.177
2	C	-0.177
3	C	0.332
4	C	0.332
5	N	-0.334
6	N	-0.334
7	H	0.179
8	H	0.179

	x	y	z
x	6.064	2.300	0.000
y	2.300	14.996	0.000
z	0.000	0.000	3.730

<r²>	204.168
(<r²>)^1/2	14.289

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)