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	hartrees
Energy at 0K	-263.084659
Energy at 298.15K	-263.085818
HF Energy	-263.084659
Nuclear repulsion energy	162.378304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3191	3079	0.00
2	A_g	2334	2252	0.00
3	A_g	1668	1609	0.00
4	A_g	1322	1276	0.00
5	A_g	1021	986	0.00
6	A_g	542	523	0.00
7	A_g	260	251	0.00
8	A_u	989	954	38.12
9	A_u	573	553	3.92
10	A_u	130	125	16.65
11	B_g	879	848	0.00
12	B_g	400	386	0.00
13	B_u	3197	3085	5.20
14	B_u	2351	2269	2.55
15	B_u	1289	1243	1.90
16	B_u	1028	992	7.18
17	B_u	544	525	0.75
18	B_u	137	132	18.83

Atom	x (Å)	y (Å)
C1	-0.332	0.584
C2	0.332	-0.584
C3	0.332	1.840
C4	-0.332	-1.840
N5	0.855	2.874
N6	-0.855	-2.874
H7	-1.417	0.607
H8	1.417	-0.607

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3432	1.4212	2.4234	2.5793	3.4964	1.0852	2.1165
C2	1.3432		2.4234	1.4212	3.4964	2.5793	2.1165	1.0852
C3	1.4212	2.4234		3.7392	1.1582	4.8605	2.1400	2.6769
C4	2.4234	1.4212	3.7392		4.8605	1.1582	2.6769	2.1400
N5	2.5793	3.4964	1.1582	4.8605		5.9959	3.2088	3.5261
N6	3.4964	2.5793	4.8605	1.1582	5.9959		3.5261	3.2088
H7	1.0852	2.1165	2.1400	2.6769	3.2088	3.5261		3.0838
H8	2.1165	1.0852	2.6769	2.1400	3.5261	3.2088	3.0838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.459	C1	C2	H8	120.914
C1	C3	N5	178.922	C2	C1	C3	122.459
C2	C1	H7	120.914	C2	C4	N6	178.922
C3	C1	H7	116.626	C4	C2	H8	116.626

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.163
2	C	-0.163
3	C	0.285
4	C	0.285
5	N	-0.296
6	N	-0.296
7	H	0.175
8	H	0.175

	x	y	z
x	5.862	2.006	0.000
y	2.006	14.120	0.000
z	0.000	0.000	3.663

<r²>	202.493
(<r²>)^1/2	14.230

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)