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	hartrees
Energy at 0K	-42.418159
Energy at 298.15K	-42.419497
HF Energy	-42.418159
Nuclear repulsion energy	78.849611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3434	3084	0.00
2	A_g	2608	2342	0.00
3	A_g	1854	1665	0.00
4	A_g	1422	1277	0.00
5	A_g	1091	980	0.00
6	A_g	570	512	0.00
7	A_g	277	248	0.00
8	A_u	1102	990	57.88
9	A_u	609	547	2.16
10	A_u	138	124	17.83
11	B_g	969	870	0.00
12	B_g	427	383	0.00
13	B_u	3431	3081	4.41
14	B_u	2613	2346	46.17
15	B_u	1374	1234	0.81
16	B_u	1068	959	20.85
17	B_u	577	518	1.30
18	B_u	146	131	21.98

Atom	x (Å)	y (Å)
C1	-0.346	0.577
C2	0.346	-0.577
C3	0.346	1.862
C4	-0.346	-1.862
N5	0.877	2.885
N6	-0.877	-2.885
H7	-1.424	0.604
H8	1.424	-0.604

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3453	1.4603	2.4391	2.6119	3.5018	1.0778	2.1276
C2	1.3453		2.4391	1.4603	3.5018	2.6119	2.1276	1.0778
C3	1.4603	2.4391		3.7885	1.1518	4.9020	2.1716	2.6915
C4	2.4391	1.4603	3.7885		4.9020	1.1518	2.6915	2.1716
N5	2.6119	3.5018	1.1518	4.9020		6.0299	3.2393	3.5313
N6	3.5018	2.6119	4.9020	1.1518	6.0299		3.5313	3.2393
H7	1.0778	2.1276	2.1716	2.6915	3.2393	3.5313		3.0930
H8	2.1276	1.0778	2.6915	2.1716	3.5313	3.2393	3.0930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.719	C1	C2	H8	122.430
C1	C3	N5	179.124	C2	C1	C3	120.719
C2	C1	H7	122.430	C2	C4	N6	179.124
C3	C1	H7	116.851	C4	C2	H8	116.851

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: HF/CEP-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	-0.152
2	C	-0.152
3	C	-0.529
4	C	-0.529
5	N	0.367
6	N	0.367
7	H	0.314
8	H	0.314

	x	y	z
x	5.611	1.439	0.000
y	1.439	13.154	0.000
z	0.000	0.000	3.605

<r²>	153.622
(<r²>)^1/2	12.394

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)