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	hartrees
Energy at 0K	-262.697706
Energy at 298.15K	-262.698871
HF Energy	-262.697706
Nuclear repulsion energy	161.651182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3235	3094	0.00
2	A_g	2323	2222	0.00
3	A_g	1707	1633	0.00
4	A_g	1360	1301	0.00
5	A_g	1051	1005	0.00
6	A_g	547	524	0.00
7	A_g	260	249	0.00
8	A_u	1008	964	66.32
9	A_u	572	547	0.86
10	A_u	128	123	14.75
11	B_g	921	881	0.00
12	B_g	382	365	0.00
13	B_u	3241	3101	4.96
14	B_u	2341	2239	7.60
15	B_u	1336	1278	3.08
16	B_u	1058	1012	9.57
17	B_u	543	520	1.91
18	B_u	139	133	16.37

Atom	x (Å)	y (Å)
C1	-0.332	0.587
C2	0.332	-0.587
C3	0.332	1.841
C4	-0.332	-1.841
N5	0.863	2.886
N6	-0.863	-2.886
H7	-1.418	0.610
H8	1.418	-0.610

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3491	1.4183	2.4280	2.5908	3.5137	1.0860	2.1197
C2	1.3491		2.4280	1.4183	3.5137	2.5908	2.1197	1.0860
C3	1.4183	2.4280		3.7408	1.1725	4.8755	2.1392	2.6802
C4	2.4280	1.4183	3.7408		4.8755	1.1725	2.6802	2.1392
N5	2.5908	3.5137	1.1725	4.8755		6.0247	3.2224	3.5394
N6	3.5137	2.5908	4.8755	1.1725	6.0247		3.5394	3.2224
H7	1.0860	2.1197	2.1392	2.6802	3.2224	3.5394		3.0863
H8	2.1197	1.0860	2.6802	2.1392	3.5394	3.2224	3.0863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.628	C1	C2	H8	120.649
C1	C3	N5	179.037	C2	C1	C3	122.628
C2	C1	H7	120.649	C2	C4	N6	179.037
C3	C1	H7	116.723	C4	C2	H8	116.723

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	-0.069
2	C	-0.069
3	C	0.077
4	C	0.077
5	N	-0.260
6	N	-0.260
7	H	0.252
8	H	0.252

	x	y	z
x	5.342	2.148	0.000
y	2.148	13.981	0.000
z	0.000	0.000	2.758

<r²>	204.222
(<r²>)^1/2	14.291

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)