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	hartrees
Energy at 0K	-262.773226
Energy at 298.15K	-262.774236
HF Energy	-262.773226
Nuclear repulsion energy	160.715774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3117	3099	0.00
2	A_g	2237	2224	0.00
3	A_g	1616	1606	0.00
4	A_g	1257	1250	0.00
5	A_g	1002	996	0.00
6	A_g	525	522	0.00
7	A_g	247	246	0.00
8	A_u	931	925	41.82
9	A_u	544	541	1.70
10	A_u	121	121	12.62
11	B_g	820	816	0.00
12	B_g	375	373	0.00
13	B_u	3123	3105	5.35
14	B_u	2258	2245	0.55
15	B_u	1220	1213	1.73
16	B_u	1024	1018	7.64
17	B_u	520	517	0.98
18	B_u	131	130	14.13

Atom	x (Å)	y (Å)
C1	-0.335	0.593
C2	0.335	-0.593
C3	0.335	1.849
C4	-0.335	-1.849
N5	0.866	2.901
N6	-0.866	-2.901
H7	-1.436	0.615
H8	1.436	-0.615

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3615	1.4242	2.4421	2.6022	3.5338	1.1012	2.1434
C2	1.3615		2.4421	1.4242	3.5338	2.6022	2.1434	1.1012
C3	1.4242	2.4421		3.7590	1.1782	4.8999	2.1586	2.6992
C4	2.4421	1.4242	3.7590		4.8999	1.1782	2.6992	2.1586
N5	2.6022	3.5338	1.1782	4.8999		6.0551	3.2443	3.5618
N6	3.5338	2.6022	4.8999	1.1782	6.0551		3.5618	3.2443
H7	1.1012	2.1434	2.1586	2.6992	3.2443	3.5618		3.1242
H8	2.1434	1.1012	2.6992	2.1586	3.5618	3.2443	3.1242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.470	C1	C2	H8	120.638
C1	C3	N5	178.751	C2	C1	C3	122.470
C2	C1	H7	120.638	C2	C4	N6	178.751
C3	C1	H7	116.892	C4	C2	H8	116.892

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	0.047
2	C	0.047
3	C	-0.026
4	C	-0.026
5	N	-0.088
6	N	-0.088
7	H	0.067
8	H	0.067

	x	y	z
x	5.969	2.252	0.000
y	2.252	14.802	0.000
z	0.000	0.000	3.372

<r²>	205.509
(<r²>)^1/2	14.336

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)