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	hartrees
Energy at 0K	-262.863289
Energy at 298.15K	-262.864454
HF Energy	-262.863289
Nuclear repulsion energy	163.008668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3205	3077	0.00
2	A_g	2364	2270	0.00
3	A_g	1692	1625	0.00
4	A_g	1324	1272	0.00
5	A_g	1036	995	0.00
6	A_g	548	526	0.00
7	A_g	260	250	0.00
8	A_u	983	944	55.10
9	A_u	568	546	2.30
10	A_u	127	122	16.24
11	B_g	879	844	0.00
12	B_g	389	373	0.00
13	B_u	3211	3083	8.46
14	B_u	2381	2286	5.06
15	B_u	1291	1240	2.47
16	B_u	1041	999	8.21
17	B_u	551	529	0.80
18	B_u	138	132	18.47

Atom	x (Å)	y (Å)
C1	-0.333	0.580
C2	0.333	-0.580
C3	0.333	1.831
C4	-0.333	-1.831
N5	0.856	2.858
N6	-0.856	-2.858
H7	-1.418	0.605
H8	1.418	-0.605

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3383	1.4176	2.4117	2.5700	3.4782	1.0848	2.1144
C2	1.3383		2.4117	1.4176	3.4782	2.5700	2.1144	1.0848
C3	1.4176	2.4117		3.7230	1.1526	4.8383	2.1377	2.6669
C4	2.4117	1.4176	3.7230		4.8383	1.1526	2.6669	2.1377
N5	2.5700	3.4782	1.1526	4.8383		5.9679	3.2014	3.5086
N6	3.4782	2.5700	4.8383	1.1526	5.9679		3.5086	3.2014
H7	1.0848	2.1144	2.1377	2.6669	3.2014	3.5086		3.0828
H8	2.1144	1.0848	2.6669	2.1377	3.5086	3.2014	3.0828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.090	C1	C2	H8	121.176
C1	C3	N5	178.952	C2	C1	C3	122.090
C2	C1	H7	121.176	C2	C4	N6	178.952
C3	C1	H7	116.734	C4	C2	H8	116.734

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: HSEh1PBE/TZVP

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	-0.177
2	C	-0.177
3	C	0.018
4	C	0.018
5	N	-0.050
6	N	-0.050
7	H	0.208
8	H	0.208

	x	y	z
x	6.119	2.160	0.000
y	2.160	14.709	0.000
z	0.000	0.000	4.144

<r²>	201.489
(<r²>)^1/2	14.195

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: HSEh1PBE/TZVP

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)