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	hartrees
Energy at 0K	-42.305613
Energy at 298.15K	-42.307053
HF Energy	-42.305613
Nuclear repulsion energy	79.051553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3369	3074	0.00
2	A_g	2484	2267	0.00
3	A_g	1811	1652	0.00
4	A_g	1441	1314	0.00
5	A_g	1092	996	0.00
6	A_g	576	526	0.00
7	A_g	287	262	0.00
8	A_u	1089	994	74.70
9	A_u	617	563	0.40
10	A_u	141	129	17.40
11	B_g	1004	916	0.00
12	B_g	425	388	0.00
13	B_u	3369	3075	9.55
14	B_u	2490	2272	36.72
15	B_u	1415	1291	1.85
16	B_u	1061	968	27.33
17	B_u	594	542	1.60
18	B_u	152	138	20.62

Atom	x (Å)	y (Å)
C1	-0.339	0.578
C2	0.339	-0.578
C3	0.339	1.857
C4	-0.339	-1.857
N5	0.864	2.885
N6	-0.864	-2.885
H7	-1.412	0.608
H8	1.412	-0.608

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3403	1.4466	2.4350	2.6014	3.5030	1.0738	2.1147
C2	1.3403		2.4350	1.4466	3.5030	2.6014	2.1147	1.0738
C3	1.4466	2.4350		3.7746	1.1549	4.8918	2.1500	2.6885
C4	2.4350	1.4466	3.7746		4.8918	1.1549	2.6885	2.1500
N5	2.6014	3.5030	1.1549	4.8918		6.0233	3.2195	3.5358
N6	3.5030	2.6014	4.8918	1.1549	6.0233		3.5358	3.2195
H7	1.0738	2.1147	2.1500	2.6885	3.2195	3.5358		3.0746
H8	2.1147	1.0738	2.6885	2.1500	3.5358	3.2195	3.0746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.752	C1	C2	H8	121.936
C1	C3	N5	179.181	C2	C1	C3	121.752
C2	C1	H7	121.936	C2	C4	N6	179.181
C3	C1	H7	116.312	C4	C2	H8	116.312

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: HF/CEP-121G

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	-0.023
2	C	-0.023
3	C	-0.420
4	C	-0.420
5	N	0.191
6	N	0.191
7	H	0.252
8	H	0.252

	x	y	z
x	5.565	1.502	0.000
y	1.502	13.367	0.000
z	0.000	0.000	3.463

<r²>	153.696
(<r²>)^1/2	12.397

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)