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	hartrees
Energy at 0K	-261.564556
Energy at 298.15K	-261.565597
HF Energy	-261.564556
Nuclear repulsion energy	161.929587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3112	3078	0.00
2	A_g	2283	2258	0.00
3	A_g	1652	1634	0.00
4	A_g	1242	1228	0.00
5	A_g	1014	1003	0.00
6	A_g	534	529	0.00
7	A_g	247	244	0.00
8	A_u	923	913	48.14
9	A_u	555	549	2.19
10	A_u	123	121	13.04
11	B_g	830	821	0.00
12	B_g	383	378	0.00
13	B_u	3118	3084	12.24
14	B_u	2305	2280	1.05
15	B_u	1208	1195	3.06
16	B_u	1049	1037	8.77
17	B_u	525	519	0.77
18	B_u	130	128	14.90

Atom	x (Å)	y (Å)
C1	-0.333	0.588
C2	0.333	-0.588
C3	0.333	1.831
C4	-0.333	-1.831
N5	0.867	2.874
N6	-0.867	-2.874
H7	-1.437	0.607
H8	1.437	-0.607

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3519	1.4099	2.4190	2.5813	3.5027	1.1036	2.1355
C2	1.3519		2.4190	1.4099	3.5027	2.5813	2.1355	1.1036
C3	1.4099	2.4190		3.7217	1.1715	4.8550	2.1514	2.6761
C4	2.4190	1.4099	3.7217		4.8550	1.1715	2.6761	2.1514
N5	2.5813	3.5027	1.1715	4.8550		6.0030	3.2314	3.5271
N6	3.5027	2.5813	4.8550	1.1715	6.0030		3.5271	3.2314
H7	1.1036	2.1355	2.1514	2.6761	3.2314	3.5271		3.1191
H8	2.1355	1.1036	2.6761	2.1514	3.5271	3.2314	3.1191

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.282	C1	C2	H8	120.510
C1	C3	N5	178.913	C2	C1	C3	122.282
C2	C1	H7	120.510	C2	C4	N6	178.913
C3	C1	H7	117.208	C4	C2	H8	117.208

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: LSDA/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	0.009
2	C	0.009
3	C	-0.070
4	C	-0.070
5	N	-0.046
6	N	-0.046
7	H	0.107
8	H	0.107

	x	y	z
x	5.959	2.234	0.000
y	2.234	14.528	0.000
z	0.000	0.000	3.345

<r²>	202.365
(<r²>)^1/2	14.226

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: LSDA/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)