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	hartrees
Energy at 0K	-261.593629
Energy at 298.15K	-261.595047
HF Energy	-261.593629
Nuclear repulsion energy	164.098062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3359	3044	0.00
2	A_g	2590	2347	0.00
3	A_g	1839	1667	0.00
4	A_g	1434	1300	0.00
5	A_g	1091	989	0.00
6	A_g	579	525	0.00
7	A_g	286	259	0.00
8	A_u	1090	988	56.40
9	A_u	617	559	4.35
10	A_u	141	128	20.25
11	B_g	979	887	0.00
12	B_g	429	389	0.00
13	B_u	3362	3047	8.80
14	B_u	2596	2353	27.70
15	B_u	1397	1267	1.80
16	B_u	1056	957	14.54
17	B_u	598	542	1.50
18	B_u	151	137	24.31

Atom	x (Å)	y (Å)
C1	-0.336	0.566
C2	0.336	-0.566
C3	0.336	1.836
C4	-0.336	-1.836
N5	0.842	2.842
N6	-0.842	-2.842
H7	-1.408	0.592
H8	1.408	-0.592

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3172	1.4367	2.4022	2.5632	3.4460	1.0716	2.0932
C2	1.3172		2.4022	1.4367	3.4460	2.5632	2.0932	1.0716
C3	1.4367	2.4022		3.7329	1.1266	4.8245	2.1422	2.6533
C4	2.4022	1.4367	3.7329		4.8245	1.1266	2.6533	2.1422
N5	2.5632	3.4460	1.1266	4.8245		5.9292	3.1825	3.4801
N6	3.4460	2.5632	4.8245	1.1266	5.9292		3.4801	3.1825
H7	1.0716	2.0932	2.1422	2.6533	3.1825	3.4801		3.0536
H8	2.0932	1.0716	2.6533	2.1422	3.4801	3.1825	3.0536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.389	C1	C2	H8	122.052
C1	C3	N5	178.787	C2	C1	C3	121.389
C2	C1	H7	122.052	C2	C4	N6	178.787
C3	C1	H7	116.559	C4	C2	H8	116.559

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: HF/Def2TZVPP

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	0.116
2	C	0.116
3	C	-0.139
4	C	-0.139
5	N	-0.093
6	N	-0.093
7	H	0.117
8	H	0.117

	x	y	z
x	6.051	1.433	0.000
y	1.433	13.244	0.000
z	0.000	0.000	4.502

<r²>	200.570
(<r²>)^1/2	14.162

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)