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	hartrees
Energy at 0K	-262.790772
Energy at 298.15K	-262.791903
HF Energy	-262.790772
Nuclear repulsion energy	162.167410

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3226	3080	0.00
2	A_g	2361	2254	0.00
3	A_g	1696	1620	0.00
4	A_g	1322	1262	0.00
5	A_g	1038	991	0.00
6	A_g	542	517	0.00
7	A_g	256	245	0.00
8	A_u	979	935	57.26
9	A_u	568	543	2.28
10	A_u	128	122	16.03
11	B_g	870	831	0.00
12	B_g	389	372	0.00
13	B_u	3231	3085	8.38
14	B_u	2377	2270	7.49
15	B_u	1288	1230	2.09
16	B_u	1045	998	8.89
17	B_u	541	516	0.75
18	B_u	136	130	18.94

Atom	x (Å)	y (Å)
C1	-0.335	0.583
C2	0.335	-0.583
C3	0.335	1.838
C4	-0.335	-1.838
N5	0.859	2.874
N6	-0.859	-2.874
H7	-1.422	0.608
H8	1.422	-0.608

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3452	1.4225	2.4206	2.5842	3.4970	1.0866	2.1224
C2	1.3452		2.4206	1.4225	3.4970	2.5842	2.1224	1.0866
C3	1.4225	2.4206		3.7359	1.1618	4.8612	2.1447	2.6757
C4	2.4206	1.4225	3.7359		4.8612	1.1618	2.6757	2.1447
N5	2.5842	3.4970	1.1618	4.8612		6.0004	3.2159	3.5272
N6	3.4970	2.5842	4.8612	1.1618	6.0004		3.5272	3.2159
H7	1.0866	2.1224	2.1447	2.6757	3.2159	3.5272		3.0920
H8	2.1224	1.0866	2.6757	2.1447	3.5272	3.2159	3.0920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.967	C1	C2	H8	121.200
C1	C3	N5	178.688	C2	C1	C3	121.967
C2	C1	H7	121.200	C2	C4	N6	178.688
C3	C1	H7	116.832	C4	C2	H8	116.832

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

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

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	0.453
2	C	0.453
3	C	-0.249
4	C	-0.249
5	N	-0.428
6	N	-0.428
7	H	0.224
8	H	0.224

	x	y	z
x	6.307	2.262	0.000
y	2.262	15.286	0.000
z	0.000	0.000	4.371

<r²>	203.366
(<r²>)^1/2	14.261

All results from a given calculation for C4H2N2 (Fumaronitrile)

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

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)