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	hartrees
Energy at 0K	-262.771082
Energy at 298.15K	-262.772250
HF Energy	-262.771082
Nuclear repulsion energy	162.640824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3217	3078	0.00
2	A_g	2363	2262	0.00
3	A_g	1695	1622	0.00
4	A_g	1318	1261	0.00
5	A_g	1030	986	0.00
6	A_g	548	524	0.00
7	A_g	259	248	0.00
8	A_u	989	946	42.36
9	A_u	577	552	4.05
10	A_u	130	124	16.58
11	B_g	878	841	0.00
12	B_g	400	383	0.00
13	B_u	3222	3083	7.95
14	B_u	2380	2277	3.24
15	B_u	1280	1225	2.47
16	B_u	1042	997	7.32
17	B_u	548	525	0.70
18	B_u	136	130	18.87

Atom	x (Å)	y (Å)
C1	-0.334	0.581
C2	0.334	-0.581
C3	0.334	1.834
C4	-0.334	-1.834
N5	0.859	2.865
N6	-0.859	-2.865
H7	-1.419	0.604
H8	1.419	-0.604

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3403	1.4197	2.4156	2.5765	3.4862	1.0858	2.1160
C2	1.3403		2.4156	1.4197	3.4862	2.5765	2.1160	1.0858
C3	1.4197	2.4156		3.7289	1.1569	4.8485	2.1413	2.6693
C4	2.4156	1.4197	3.7289		4.8485	1.1569	2.6693	2.1413
N5	2.5765	3.4862	1.1569	4.8485		5.9823	3.2095	3.5144
N6	3.4862	2.5765	4.8485	1.1569	5.9823		3.5144	3.2095
H7	1.0858	2.1160	2.1413	2.6693	3.2095	3.5144		3.0849
H8	2.1160	1.0858	2.6693	2.1413	3.5144	3.2095	3.0849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.114	C1	C2	H8	121.070
C1	C3	N5	178.970	C2	C1	C3	122.114
C2	C1	H7	121.070	C2	C4	N6	178.970
C3	C1	H7	116.817	C4	C2	H8	116.817

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: PBE1PBE/6-31G(2df,p)

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	-0.204
2	C	-0.204
3	C	0.309
4	C	0.309
5	N	-0.311
6	N	-0.311
7	H	0.206
8	H	0.206

	x	y	z
x	5.864	1.988	0.000
y	1.988	13.969	0.000
z	0.000	0.000	3.702

<r²>	201.580
(<r²>)^1/2	14.198

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)