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	hartrees
Energy at 0K	-43.449295
Energy at 298.15K	-43.450384
HF Energy	-43.449295
Nuclear repulsion energy	77.567070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3214	3112	0.00
2	A_g	2233	2162	0.00
3	A_g	1659	1607	0.00
4	A_g	1329	1287	0.00
5	A_g	1023	990	0.00
6	A_g	525	509	0.00
7	A_g	254	246	0.00
8	A_u	1012	980	78.73
9	A_u	554	536	0.05
10	A_u	126	122	13.66
11	B_g	911	883	0.00
12	B_g	383	371	0.00
13	B_u	3215	3114	5.46
14	B_u	2249	2178	7.07
15	B_u	1297	1256	2.54
16	B_u	1021	989	14.11
17	B_u	527	511	3.19
18	B_u	137	132	16.04

Atom	x (Å)	y (Å)
C1	-0.344	0.596
C2	0.344	-0.596
C3	0.344	1.874
C4	-0.344	-1.874
N5	0.888	2.936
N6	-0.888	-2.936
H7	-1.436	0.620
H8	1.436	-0.620

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3764	1.4523	2.4701	2.6451	3.5734	1.0923	2.1565
C2	1.3764		2.4701	1.4523	3.5734	2.6451	2.1565	1.0923
C3	1.4523	2.4701		3.8113	1.1929	4.9657	2.1782	2.7231
C4	2.4701	1.4523	3.8113		4.9657	1.1929	2.7231	2.1782
N5	2.6451	3.5734	1.1929	4.9657		6.1348	3.2814	3.5982
N6	3.5734	2.6451	4.9657	1.1929	6.1348		3.5982	3.2814
H7	1.0923	2.1565	2.1782	2.7231	3.2814	3.5982		3.1293
H8	2.1565	1.0923	2.7231	2.1782	3.5982	3.2814	3.1293

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.643	C1	C2	H8	121.321
C1	C3	N5	178.810	C2	C1	C3	121.643
C2	C1	H7	121.321	C2	C4	N6	178.810
C3	C1	H7	117.036	C4	C2	H8	117.036

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B3LYP/CEP-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	-0.149
2	C	-0.149
3	C	-0.601
4	C	-0.601
5	N	0.428
6	N	0.428
7	H	0.322
8	H	0.322

	x	y	z
x	5.718	2.163	0.000
y	2.163	14.932	0.000
z	0.000	0.000	3.359

<r²>	157.394
(<r²>)^1/2	12.546

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)