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	hartrees
Energy at 0K	-263.083879
Energy at 298.15K	-263.084973
HF Energy	-263.083879
Nuclear repulsion energy	161.651690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3206	3074	0.00
2	A_g	2310	2214	0.00
3	A_g	1663	1594	0.00
4	A_g	1326	1271	0.00
5	A_g	1028	985	0.00
6	A_g	536	514	0.00
7	A_g	253	243	0.00
8	A_u	979	939	48.46
9	A_u	563	540	3.53
10	A_u	127	122	15.69
11	B_g	854	818	0.00
12	B_g	387	371	0.00
13	B_u	3211	3079	3.49
14	B_u	2328	2232	2.95
15	B_u	1291	1238	1.39
16	B_u	1032	990	8.09
17	B_u	534	512	0.76
18	B_u	135	129	17.43

Atom	x (Å)	y (Å)
C1	-0.336	0.586
C2	0.336	-0.586
C3	0.336	1.842
C4	-0.336	-1.842
N5	0.866	2.883
N6	-0.866	-2.883
H7	-1.421	0.611
H8	1.421	-0.611

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3513	1.4241	2.4282	2.5921	3.5093	1.0857	2.1262
C2	1.3513		2.4282	1.4241	3.5093	2.5921	2.1262	1.0857
C3	1.4241	2.4282		3.7447	1.1680	4.8752	2.1456	2.6822
C4	2.4282	1.4241	3.7447		4.8752	1.1680	2.6822	2.1456
N5	2.5921	3.5093	1.1680	4.8752		6.0201	3.2240	3.5374
N6	3.5093	2.5921	4.8752	1.1680	6.0201		3.5374	3.2240
H7	1.0857	2.1262	2.1456	2.6822	3.2240	3.5374		3.0941
H8	2.1262	1.0857	2.6822	2.1456	3.5374	3.2240	3.0941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.045	C1	C2	H8	121.108
C1	C3	N5	178.851	C2	C1	C3	122.045
C2	C1	H7	121.108	C2	C4	N6	178.851
C3	C1	H7	116.848	C4	C2	H8	116.848

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: TPSSh/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	-0.079
2	C	-0.079
3	C	0.346
4	C	0.346
5	N	-0.468
6	N	-0.468
7	H	0.202
8	H	0.202

	x	y	z
x	5.619	2.244	0.000
y	2.244	14.384	0.000
z	0.000	0.000	3.078

<r²>	203.686
(<r²>)^1/2	14.272

All results from a given calculation for C4H2N2 (Fumaronitrile)

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

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)