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	hartrees
Energy at 0K	-262.768899
Energy at 298.15K	-262.769895
HF Energy	-262.768899
Nuclear repulsion energy	160.851231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3126	3091	0.00
2	A_g	2234	2209	0.00
3	A_g	1611	1593	0.00
4	A_g	1275	1261	0.00
5	A_g	1005	994	0.00
6	A_g	522	516	0.00
7	A_g	246	243	0.00
8	A_u	931	920	53.12
9	A_u	545	539	1.86
10	A_u	122	121	14.74
11	B_g	824	815	0.00
12	B_g	372	368	0.00
13	B_u	3133	3098	5.79
14	B_u	2255	2230	2.62
15	B_u	1245	1230	1.83
16	B_u	1020	1008	6.78
17	B_u	519	513	0.87
18	B_u	131	130	17.09

Atom	x (Å)	y (Å)
C1	-0.336	0.592
C2	0.336	-0.592
C3	0.336	1.847
C4	-0.336	-1.847
N5	0.863	2.900
N6	-0.863	-2.900
H7	-1.431	0.617
H8	1.431	-0.617

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3610	1.4235	2.4394	2.6009	3.5317	1.0953	2.1402
C2	1.3610		2.4394	1.4235	3.5317	2.6009	2.1402	1.0953
C3	1.4235	2.4394		3.7552	1.1775	4.8964	2.1527	2.6964
C4	2.4394	1.4235	3.7552		4.8964	1.1775	2.6964	2.1527
N5	2.6009	3.5317	1.1775	4.8964		6.0516	3.2367	3.5621
N6	3.5317	2.6009	4.8964	1.1775	6.0516		3.5621	3.2367
H7	1.0953	2.1402	2.1527	2.6964	3.2367	3.5621		3.1157
H8	2.1402	1.0953	2.6964	2.1527	3.5621	3.2367	3.1157

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.320	C1	C2	H8	120.838
C1	C3	N5	178.498	C2	C1	C3	122.320
C2	C1	H7	120.838	C2	C4	N6	178.498
C3	C1	H7	116.842	C4	C2	H8	116.842

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: PBEPBE/6-31+G**

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	0.445
2	C	0.445
3	C	-0.218
4	C	-0.218
5	N	-0.438
6	N	-0.438
7	H	0.211
8	H	0.211

	x	y	z
x	6.654	2.635	0.000
y	2.635	16.575	0.000
z	0.000	0.000	4.549

<r²>	206.197
(<r²>)^1/2	14.360

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)