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	hartrees
Energy at 0K	-262.867278
Energy at 298.15K	-262.868440
HF Energy	-262.867274
Nuclear repulsion energy	163.074031

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3201	3077	0.00
2	A_g	2355	2263	0.00
3	A_g	1690	1625	0.00
4	A_g	1321	1270	0.00
5	A_g	1033	993	0.00
6	A_g	546	525	0.00
7	A_g	258	248	0.00
8	A_u	986	947	51.00
9	A_u	566	544	2.80
10	A_u	128	123	16.36
11	B_g	881	847	0.00
12	B_g	389	374	0.00
13	B_u	3208	3083	8.13
14	B_u	2372	2279	3.83
15	B_u	1287	1237	2.32
16	B_u	1039	999	7.35
17	B_u	548	527	0.72
18	B_u	136	131	19.02

Atom	x (Å)	y (Å)
C1	0.126	-1.858
C2	-0.126	1.858
C3	-0.467	0.477
C4	0.467	-0.477
N5	-0.126	-2.980
N6	0.126	2.980
H7	-1.524	0.241
H8	1.524	-0.241

	C1	C2	C3	C4	N5	N6	H7	H8
C1		3.7240	2.4087	1.4224	1.1498	4.8376	2.6692	2.1375
C2	3.7240		1.4224	2.4087	4.8376	1.1498	2.1375	2.6692
C3	2.4087	1.4224		1.3348	3.4736	2.5721	1.0829	2.1160
C4	1.4224	2.4087	1.3348		2.5721	3.4736	2.1160	1.0829
N5	1.1498	4.8376	3.4736	2.5721		5.9650	3.5111	3.1971
N6	4.8376	1.1498	2.5721	3.4736	5.9650		3.1971	3.5111
H7	2.6692	2.1375	1.0829	2.1160	3.5111	3.1971		3.0852
H8	2.1375	2.6692	2.1160	1.0829	3.1971	3.5111	3.0852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	10.371	C1	C2	H8	34.295
C1	C3	N5	8.601	C2	C1	C3	10.371
C2	C1	H7	34.295	C2	C4	N6	8.601
C3	C1	H7	23.923	C4	C2	H8	23.923

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.043
2	C	-0.043
3	C	-0.069
4	C	-0.069
5	N	-0.059
6	N	-0.059
7	H	0.171
8	H	0.171

	x	y	z
x	6.275	1.993	0.000
y	1.993	14.501	0.000
z	0.000	0.000	4.285

<r²>	201.209
(<r²>)^1/2	14.185

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)