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	hartrees
Energy at 0K	-262.815859
Energy at 298.15K	-262.816934
HF Energy	-262.537578
Nuclear repulsion energy	161.505763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3239	3074	0.00
2	A_g	2275	2160	0.00
3	A_g	1682	1597	0.00
4	A_g	1346	1277	0.00
5	A_g	1038	985	0.00
6	A_g	535	508	0.00
7	A_g	254	241	0.00
8	A_u	989	939	47.49
9	A_u	552	524	3.97
10	A_u	127	121	15.92
11	B_g	860	816	0.00
12	B_g	381	362	0.00
13	B_u	3244	3079	4.78
14	B_u	2291	2174	0.43
15	B_u	1315	1248	1.59
16	B_u	1032	980	6.94
17	B_u	532	505	0.79
18	B_u	136	129	17.96

Atom	x (Å)	y (Å)
C1	-0.337	0.584
C2	0.337	-0.584
C3	0.337	1.842
C4	-0.337	-1.842
N5	0.873	2.883
N6	-0.873	-2.883
H7	-1.422	0.604
H8	1.422	-0.604

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3479	1.4277	2.4257	2.5984	3.5079	1.0850	2.1226
C2	1.3479		2.4257	1.4277	3.5079	2.5984	2.1226	1.0850
C3	1.4277	2.4257		3.7454	1.1708	4.8777	2.1510	2.6761
C4	2.4257	1.4277	3.7454		4.8777	1.1708	2.6761	2.1510
N5	2.5984	3.5079	1.1708	4.8777		6.0247	3.2341	3.5304
N6	3.5079	2.5984	4.8777	1.1708	6.0247		3.5304	3.2341
H7	1.0850	2.1226	2.1510	2.6761	3.2341	3.5304		3.0900
H8	2.1226	1.0850	2.6761	2.1510	3.5304	3.2341	3.0900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.804	C1	C2	H8	121.105
C1	C3	N5	179.044	C2	C1	C3	121.804
C2	C1	H7	121.105	C2	C4	N6	179.044
C3	C1	H7	117.090	C4	C2	H8	117.090

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B2PLYP/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	-0.128
2	C	-0.128
3	C	0.298
4	C	0.298
5	N	-0.404
6	N	-0.404
7	H	0.233
8	H	0.233

	x	y	z
x	5.473	2.003	0.000
y	2.003	13.330	0.000
z	0.000	0.000	3.020

<r²>	204.081
(<r²>)^1/2	14.286

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)