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	hartrees
Energy at 0K	-263.165958
Energy at 298.15K	-263.167105
HF Energy	-263.165958
Nuclear repulsion energy	162.790406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3180	3073	0.00
2	A_g	2329	2251	0.00
3	A_g	1669	1613	0.00
4	A_g	1327	1282	0.00
5	A_g	1026	992	0.00
6	A_g	540	522	0.00
7	A_g	258	249	0.00
8	A_u	985	952	48.84
9	A_u	559	541	2.69
10	A_u	128	123	16.47
11	B_g	881	851	0.00
12	B_g	385	373	0.00
13	B_u	3187	3081	6.03
14	B_u	2346	2268	3.28
15	B_u	1297	1254	1.79
16	B_u	1025	990	7.71
17	B_u	545	527	0.73
18	B_u	138	133	19.01

Atom	x (Å)	y (Å)
C1	-0.332	0.582
C2	0.332	-0.582
C3	0.332	1.837
C4	-0.332	-1.837
N5	0.848	2.868
N6	-0.848	-2.868
H7	-1.414	0.606
H8	1.414	-0.606

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3398	1.4203	2.4190	2.5729	3.4884	1.0823	2.1117
C2	1.3398		2.4190	1.4203	3.4884	2.5729	2.1117	1.0823
C3	1.4203	2.4190		3.7340	1.1527	4.8511	2.1369	2.6717
C4	2.4190	1.4203	3.7340		4.8511	1.1527	2.6717	2.1369
N5	2.5729	3.4884	1.1527	4.8511		5.9818	3.1993	3.5197
N6	3.4884	2.5729	4.8511	1.1527	5.9818		3.5197	3.1993
H7	1.0823	2.1117	2.1369	2.6717	3.1993	3.5197		3.0767
H8	2.1117	1.0823	2.6717	2.1369	3.5197	3.1993	3.0767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.403	C1	C2	H8	120.975
C1	C3	N5	178.683	C2	C1	C3	122.403
C2	C1	H7	120.975	C2	C4	N6	178.683
C3	C1	H7	116.622	C4	C2	H8	116.622

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B3LYP/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	-0.064
2	C	-0.064
3	C	-0.055
4	C	-0.055
5	N	-0.048
6	N	-0.048
7	H	0.168
8	H	0.168

	x	y	z
x	6.295	1.986	0.000
y	1.986	14.639	0.000
z	0.000	0.000	4.290

<r²>	202.292
(<r²>)^1/2	14.223

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)