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	hartrees
Energy at 0K	-261.499553
Energy at 298.15K	-261.500954
HF Energy	-261.499553
Nuclear repulsion energy	163.436629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3386	3057	0.00
2	A_g	2614	2360	0.00
3	A_g	1860	1679	0.00
4	A_g	1438	1298	0.00
5	A_g	1099	992	0.00
6	A_g	579	523	0.00
7	A_g	283	256	0.00
8	A_u	1095	988	59.64
9	A_u	619	558	5.19
10	A_u	141	127	20.35
11	B_g	976	881	0.00
12	B_g	428	386	0.00
13	B_u	3388	3058	7.05
14	B_u	2620	2365	24.28
15	B_u	1401	1264	1.76
16	B_u	1070	966	15.85
17	B_u	593	536	1.16
18	B_u	150	135	23.32

Atom	x (Å)	y (Å)
C1	-0.337	0.569
C2	0.337	-0.569
C3	0.337	1.841
C4	-0.337	-1.841
N5	0.854	2.852
N6	-0.854	-2.852
H7	-1.411	0.595
H8	1.411	-0.595

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3230	1.4398	2.4106	2.5752	3.4603	1.0740	2.1002
C2	1.3230		2.4106	1.4398	3.4603	2.5752	2.1002	1.0740
C3	1.4398	2.4106		3.7440	1.1354	4.8425	2.1466	2.6627
C4	2.4106	1.4398	3.7440		4.8425	1.1354	2.6627	2.1466
N5	2.5752	3.4603	1.1354	4.8425		5.9549	3.1974	3.4923
N6	3.4603	2.5752	4.8425	1.1354	5.9549		3.4923	3.1974
H7	1.0740	2.1002	2.1466	2.6627	3.1974	3.4923		3.0624
H8	2.1002	1.0740	2.6627	2.1466	3.4923	3.1974	3.0624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.448	C1	C2	H8	122.025
C1	C3	N5	179.164	C2	C1	C3	121.448
C2	C1	H7	122.025	C2	C4	N6	179.164
C3	C1	H7	116.527	C4	C2	H8	116.527

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: HF/6-31G**

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	-0.080
2	C	-0.080
3	C	0.276
4	C	0.276
5	N	-0.425
6	N	-0.425
7	H	0.229
8	H	0.229

	x	y	z
x	5.248	1.456	0.000
y	1.456	12.508	0.000
z	0.000	0.000	3.004

<r²>	201.440
(<r²>)^1/2	14.193

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: HF/6-31G**

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)