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	hartrees
Energy at 0K	-263.165954
Energy at 298.15K	-263.167099
HF Energy	-263.165954
Nuclear repulsion energy	162.791734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3179	3073	0.00
2	A_g	2329	2252	0.00
3	A_g	1669	1613	0.00
4	A_g	1327	1283	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	984	951	48.82
9	A_u	559	541	2.69
10	A_u	127	123	16.48
11	B_g	880	851	0.00
12	B_g	385	372	0.00
13	B_u	3186	3080	6.04
14	B_u	2346	2268	3.29
15	B_u	1297	1254	1.79
16	B_u	1025	991	7.71
17	B_u	545	527	0.74
18	B_u	137	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	3.4882	1.0823	2.1117
C2	1.3398		2.4190	1.4203	3.4882	2.5729	2.1117	1.0823
C3	1.4203	2.4190		3.7340	1.1527	4.8510	2.1369	2.6717
C4	2.4190	1.4203	3.7340		4.8510	1.1527	2.6717	2.1369
N5	2.5729	3.4882	1.1527	4.8510		5.9816	3.1993	3.5196
N6	3.4882	2.5729	4.8510	1.1527	5.9816		3.5196	3.1993
H7	1.0823	2.1117	2.1369	2.6717	3.1993	3.5196		3.0768
H8	2.1117	1.0823	2.6717	2.1369	3.5196	3.1993	3.0768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.397	C1	C2	H8	120.981
C1	C3	N5	178.692	C2	C1	C3	122.397
C2	C1	H7	120.981	C2	C4	N6	178.692
C3	C1	H7	116.623	C4	C2	H8	116.623

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B3LYPultrafine/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	1.987	0.000
y	1.987	14.638	0.000
z	0.000	0.000	4.290

<r²>	202.284
(<r²>)^1/2	14.223

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)