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	hartrees
Energy at 0K	-263.084433
Energy at 298.15K	-263.085540
HF Energy	-263.084433
Nuclear repulsion energy	161.756489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3200	3085	0.00
2	A_g	2329	2245	0.00
3	A_g	1671	1611	0.00
4	A_g	1323	1275	0.00
5	A_g	1028	991	0.00
6	A_g	534	515	0.00
7	A_g	256	247	0.00
8	A_u	975	940	52.88
9	A_u	561	541	2.43
10	A_u	127	123	16.37
11	B_g	865	834	0.00
12	B_g	386	372	0.00
13	B_u	3206	3091	6.51
14	B_u	2345	2261	6.75
15	B_u	1293	1246	1.57
16	B_u	1029	992	9.40
17	B_u	535	516	0.77
18	B_u	137	132	19.29

Atom	x (Å)	y (Å)
C1	-0.335	0.585
C2	0.335	-0.585
C3	0.335	1.844
C4	-0.335	-1.844
N5	0.857	2.885
N6	-0.857	-2.885
H7	-1.421	0.610
H8	1.421	-0.610

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3487	1.4266	2.4295	2.5904	3.5090	1.0865	2.1249
C2	1.3487		2.4295	1.4266	3.5090	2.5904	2.1249	1.0865
C3	1.4266	2.4295		3.7492	1.1640	4.8771	2.1467	2.6844
C4	2.4295	1.4266	3.7492		4.8771	1.1640	2.6844	2.1467
N5	2.5904	3.5090	1.1640	4.8771		6.0189	3.2193	3.5406
N6	3.5090	2.5904	4.8771	1.1640	6.0189		3.5406	3.2193
H7	1.0865	2.1249	2.1467	2.6844	3.2193	3.5406		3.0940
H8	2.1249	1.0865	2.6844	2.1467	3.5406	3.2193	3.0940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.161	C1	C2	H8	121.143
C1	C3	N5	178.605	C2	C1	C3	122.161
C2	C1	H7	121.143	C2	C4	N6	178.605
C3	C1	H7	116.696	C4	C2	H8	116.696

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B3LYP/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	0.392
2	C	0.392
3	C	-0.119
4	C	-0.119
5	N	-0.469
6	N	-0.469
7	H	0.196
8	H	0.196

	x	y	z
x	6.397	2.286	0.000
y	2.286	15.547	0.000
z	0.000	0.000	4.464

<r²>	204.698
(<r²>)^1/2	14.307

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)