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	hartrees
Energy at 0K	-261.397695
Energy at 298.15K	-261.399175
HF Energy	-261.397695
Nuclear repulsion energy	162.284495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3420	3079	0.00
2	A_g	2525	2274	0.00
3	A_g	1841	1658	0.00
4	A_g	1453	1308	0.00
5	A_g	1105	995	0.00
6	A_g	586	528	0.00
7	A_g	297	268	0.00
8	A_u	1111	1001	73.71
9	A_u	632	569	0.52
10	A_u	146	131	16.46
11	B_g	1026	924	0.00
12	B_g	443	399	0.00
13	B_u	3423	3082	7.34
14	B_u	2532	2280	37.24
15	B_u	1434	1291	3.05
16	B_u	1080	972	28.62
17	B_u	610	550	1.87
18	B_u	156	141	20.08

Atom	x (Å)	y (Å)
C1	-0.335	0.578
C2	0.335	-0.578
C3	0.335	1.850
C4	-0.335	-1.850
N5	0.850	2.880
N6	-0.850	-2.880
H7	-1.406	0.605
H8	1.406	-0.605

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3354	1.4375	2.4274	2.5896	3.4963	1.0717	2.1047
C2	1.3354		2.4274	1.4375	3.4963	2.5896	2.1047	1.0717
C3	1.4375	2.4274		3.7595	1.1523	4.8762	2.1401	2.6783
C4	2.4274	1.4375	3.7595		4.8762	1.1523	2.6783	2.1401
N5	2.5896	3.4963	1.1523	4.8762		6.0064	3.2044	3.5294
N6	3.4963	2.5896	4.8762	1.1523	6.0064		3.5294	3.2044
H7	1.0717	2.1047	2.1401	2.6783	3.2044	3.5294		3.0616
H8	2.1047	1.0717	2.6783	2.1401	3.5294	3.2044	3.0616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.146	C1	C2	H8	121.550
C1	C3	N5	178.808	C2	C1	C3	122.146
C2	C1	H7	121.550	C2	C4	N6	178.808
C3	C1	H7	116.304	C4	C2	H8	116.304

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: HF/SDD

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	-0.121
2	C	-0.121
3	C	-0.095
4	C	-0.095
5	N	-0.039
6	N	-0.039
7	H	0.255
8	H	0.255

	x	y	z
x	5.294	1.494	0.000
y	1.494	13.255	0.000
z	0.000	0.000	3.053

<r²>	204.957
(<r²>)^1/2	14.316

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)