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	hartrees
Energy at 0K	-262.781798
Energy at 298.15K	-262.782937
HF Energy	-262.781798
Nuclear repulsion energy	162.243900

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3228	3080	0.00
2	A_g	2370	2262	0.00
3	A_g	1702	1624	0.00
4	A_g	1324	1263	0.00
5	A_g	1040	992	0.00
6	A_g	544	519	0.00
7	A_g	258	246	0.00
8	A_u	983	938	51.40
9	A_u	572	546	4.26
10	A_u	128	122	16.13
11	B_g	869	829	0.00
12	B_g	394	376	0.00
13	B_u	3232	3085	6.64
14	B_u	2387	2278	4.19
15	B_u	1289	1230	2.40
16	B_u	1049	1001	8.25
17	B_u	543	519	0.64
18	B_u	136	130	18.11

Atom	x (Å)	y (Å)
C1	-0.335	0.583
C2	0.335	-0.583
C3	0.335	1.837
C4	-0.335	-1.837
N5	0.863	2.871
N6	-0.863	-2.871
H7	-1.421	0.606
H8	1.421	-0.606

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3444	1.4217	2.4193	2.5832	3.4942	1.0862	2.1205
C2	1.3444		2.4193	1.4217	3.4942	2.5832	2.1205	1.0862
C3	1.4217	2.4193		3.7338	1.1616	4.8580	2.1446	2.6729
C4	2.4193	1.4217	3.7338		4.8580	1.1616	2.6729	2.1446
N5	2.5832	3.4942	1.1616	4.8580		5.9965	3.2171	3.5216
N6	3.4942	2.5832	4.8580	1.1616	5.9965		3.5216	3.2171
H7	1.0862	2.1205	2.1446	2.6729	3.2171	3.5216		3.0896
H8	2.1205	1.0862	2.6729	2.1446	3.5216	3.2171	3.0896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.974	C1	C2	H8	121.114
C1	C3	N5	178.902	C2	C1	C3	121.974
C2	C1	H7	121.114	C2	C4	N6	178.902
C3	C1	H7	116.912	C4	C2	H8	116.912

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: HSEh1PBE/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	-0.082
2	C	-0.082
3	C	0.323
4	C	0.323
5	N	-0.450
6	N	-0.450
7	H	0.209
8	H	0.209

	x	y	z
x	5.543	2.103	0.000
y	2.103	13.929	0.000
z	0.000	0.000	3.066

<r²>	202.410
(<r²>)^1/2	14.227

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)