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	hartrees
Energy at 0K	-43.463162
Energy at 298.15K	-43.464264
HF Energy	-43.463162
Nuclear repulsion energy	78.031508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3171	3090	0.00
2	A_g	2212	2155	0.00
3	A_g	1636	1594	0.00
4	A_g	1326	1292	0.00
5	A_g	1010	984	0.00
6	A_g	525	511	0.00
7	A_g	253	247	0.00
8	A_u	988	963	62.28
9	A_u	550	536	0.04
10	A_u	126	122	14.01
11	B_g	890	868	0.00
12	B_g	377	367	0.00
13	B_u	3175	3094	5.16
14	B_u	2229	2172	5.83
15	B_u	1301	1268	2.39
16	B_u	1003	977	12.53
17	B_u	528	515	2.94
18	B_u	136	132	15.71

Atom	x (Å)	y (Å)
C1	-0.340	0.592
C2	0.340	-0.592
C3	0.340	1.865
C4	-0.340	-1.865
N5	0.878	2.922
N6	-0.878	-2.922
H7	-1.427	0.619
H8	1.427	-0.619

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3651	1.4429	2.4570	2.6287	3.5547	1.0878	2.1419
C2	1.3651		2.4570	1.4429	3.5547	2.6287	2.1419	1.0878
C3	1.4429	2.4570		3.7914	1.1859	4.9391	2.1623	2.7113
C4	2.4570	1.4429	3.7914		4.9391	1.1859	2.7113	2.1623
N5	2.6287	3.5547	1.1859	4.9391		6.1015	3.2586	3.5826
N6	3.5547	2.6287	4.9391	1.1859	6.1015		3.5826	3.2586
H7	1.0878	2.1419	2.1623	2.7113	3.2586	3.5826		3.1110
H8	2.1419	1.0878	2.7113	2.1623	3.5826	3.2586	3.1110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.065	C1	C2	H8	121.246
C1	C3	N5	178.910	C2	C1	C3	122.065
C2	C1	H7	121.246	C2	C4	N6	178.910
C3	C1	H7	116.688	C4	C2	H8	116.688

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B3LYP/CEP-121G

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	-0.019
2	C	-0.019
3	C	-0.491
4	C	-0.491
5	N	0.281
6	N	0.281
7	H	0.230
8	H	0.230

	x	y	z
x	5.968	2.176	0.000
y	2.176	14.967	0.000
z	0.000	0.000	3.592

<r²>	155.862
(<r²>)^1/2	12.484

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)