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	hartrees
Energy at 0K	-263.012825
Energy at 298.15K	-263.013972
HF Energy	-263.012825
Nuclear repulsion energy	160.221294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3214	3089	0.00
2	A_g	2256	2168	0.00
3	A_g	1668	1603	0.00
4	A_g	1330	1278	0.00
5	A_g	1026	986	0.00
6	A_g	536	515	0.00
7	A_g	262	252	0.00
8	A_u	1002	963	74.04
9	A_u	566	544	0.05
10	A_u	130	125	13.31
11	B_g	912	876	0.00
12	B_g	395	380	0.00
13	B_u	3220	3096	5.20
14	B_u	2274	2186	6.36
15	B_u	1311	1260	4.65
16	B_u	1029	989	12.14
17	B_u	545	524	2.95
18	B_u	140	134	15.37

Atom	x (Å)	y (Å)
C1	-0.335	0.592
C2	0.335	-0.592
C3	0.335	1.858
C4	-0.335	-1.858
N5	0.859	2.919
N6	-0.859	-2.919
H7	-1.423	0.616
H8	1.423	-0.616

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3600	1.4326	2.4496	2.6155	3.5494	1.0877	2.1324
C2	1.3600		2.4496	1.4326	3.5494	2.6155	2.1324	1.0877
C3	1.4326	2.4496		3.7757	1.1832	4.9236	2.1523	2.7021
C4	2.4496	1.4326	3.7757		4.9236	1.1832	2.7021	2.1523
N5	2.6155	3.5494	1.1832	4.9236		6.0851	3.2418	3.5791
N6	3.5494	2.6155	4.9236	1.1832	6.0851		3.5791	3.2418
H7	1.0877	2.1324	2.1523	2.7021	3.2418	3.5791		3.1002
H8	2.1324	1.0877	2.7021	2.1523	3.5791	3.2418	3.1002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.585	C1	C2	H8	120.788
C1	C3	N5	178.392	C2	C1	C3	122.585
C2	C1	H7	120.788	C2	C4	N6	178.392
C3	C1	H7	116.626	C4	C2	H8	116.626

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B3LYP/LANL2DZ

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	-0.138
2	C	-0.138
3	C	-0.142
4	C	-0.142
5	N	0.009
6	N	0.009
7	H	0.271
8	H	0.271

	x	y	z
x	5.521	2.155	0.000
y	2.155	14.599	0.000
z	0.000	0.000	3.131

<r²>	208.089
(<r²>)^1/2	14.425

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)