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	hartrees
Energy at 0K	-261.559111
Energy at 298.15K	-261.560154
HF Energy	-261.559111
Nuclear repulsion energy	162.210859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3122	3064	0.00
2	A_g	2292	2249	0.00
3	A_g	1654	1623	0.00
4	A_g	1265	1241	0.00
5	A_g	1023	1004	0.00
6	A_g	534	524	0.00
7	A_g	248	243	0.00
8	A_u	931	913	51.26
9	A_u	562	551	4.59
10	A_u	124	121	15.09
11	B_g	836	820	0.00
12	B_g	385	377	0.00
13	B_u	3128	3069	10.14
14	B_u	2313	2270	1.43
15	B_u	1235	1212	3.94
16	B_u	1052	1032	6.74
17	B_u	527	517	0.44
18	B_u	130	128	16.83

Atom	x (Å)	y (Å)
C1	-0.333	0.587
C2	0.333	-0.587
C3	0.333	1.827
C4	-0.333	-1.827
N5	0.867	2.869
N6	-0.867	-2.869
H7	-1.430	0.606
H8	1.430	-0.606

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3500	1.4074	2.4137	2.5778	3.4966	1.0970	2.1290
C2	1.3500		2.4137	1.4074	3.4966	2.5778	2.1290	1.0970
C3	1.4074	2.4137		3.7137	1.1706	4.8462	2.1445	2.6687
C4	2.4137	1.4074	3.7137		4.8462	1.1706	2.6687	2.1445
N5	2.5778	3.4966	1.1706	4.8462		5.9934	3.2239	3.5202
N6	3.4966	2.5778	4.8462	1.1706	5.9934		3.5202	3.2239
H7	1.0970	2.1290	2.1445	2.6687	3.2239	3.5202		3.1065
H8	2.1290	1.0970	2.6687	2.1445	3.5202	3.2239	3.1065

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.161	C1	C2	H8	120.576
C1	C3	N5	178.847	C2	C1	C3	122.161
C2	C1	H7	120.576	C2	C4	N6	178.847
C3	C1	H7	117.263	C4	C2	H8	117.263

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: LSDA/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	-0.087
2	C	-0.087
3	C	0.295
4	C	0.295
5	N	-0.416
6	N	-0.416
7	H	0.207
8	H	0.207

	x	y	z
x	5.735	2.397	0.000
y	2.397	14.617	0.000
z	0.000	0.000	3.080

<r²>	201.764
(<r²>)^1/2	14.204

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: LSDA/6-31G**

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)