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	hartrees
Energy at 0K	-263.069803
Energy at 298.15K	-263.070914
HF Energy	-263.069803
Nuclear repulsion energy	161.837981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3208	3080	0.00
2	A_g	2340	2247	0.00
3	A_g	1680	1613	0.00
4	A_g	1334	1281	0.00
5	A_g	1034	992	0.00
6	A_g	538	517	0.00
7	A_g	258	248	0.00
8	A_u	982	943	44.71
9	A_u	566	544	4.34
10	A_u	128	123	16.18
11	B_g	864	830	0.00
12	B_g	392	376	0.00
13	B_u	3214	3086	3.80
14	B_u	2357	2263	3.07
15	B_u	1304	1252	1.77
16	B_u	1034	993	8.30
17	B_u	540	518	0.72
18	B_u	137	132	18.05

Atom	x (Å)	y (Å)
C1	-0.335	0.585
C2	0.335	-0.585
C3	0.335	1.843
C4	-0.335	-1.843
N5	0.862	2.881
N6	-0.862	-2.881
H7	-1.421	0.608
H8	1.421	-0.608

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3480	1.4258	2.4283	2.5893	3.5055	1.0867	2.1233
C2	1.3480		2.4283	1.4258	3.5055	2.5893	2.1233	1.0867
C3	1.4258	2.4283		3.7472	1.1636	4.8735	2.1472	2.6816
C4	2.4283	1.4258	3.7472		4.8735	1.1636	2.6816	2.1472
N5	2.5893	3.5055	1.1636	4.8735		6.0140	3.2216	3.5336
N6	3.5055	2.5893	4.8735	1.1636	6.0140		3.5336	3.2216
H7	1.0867	2.1233	2.1472	2.6816	3.2216	3.5336		3.0922
H8	2.1233	1.0867	2.6816	2.1472	3.5336	3.2216	3.0922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.170	C1	C2	H8	121.038
C1	C3	N5	178.908	C2	C1	C3	122.170
C2	C1	H7	121.038	C2	C4	N6	178.908
C3	C1	H7	116.792	C4	C2	H8	116.792

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B3LYP/6-31G*

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	-0.109
2	C	-0.109
3	C	0.335
4	C	0.335
5	N	-0.446
6	N	-0.446
7	H	0.219
8	H	0.219

	x	y	z
x	5.525	2.117	0.000
y	2.117	14.000	0.000
z	0.000	0.000	3.030

<r²>	203.544
(<r²>)^1/2	14.267

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)