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	hartrees
Energy at 0K	-261.505746
Energy at 298.15K	-261.507173
HF Energy	-261.505746
Nuclear repulsion energy	162.272990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3179	3011	0.00
2	A_g	2377	2252	0.00
3	A_g	1711	1620	0.00
4	A_g	1370	1297	0.00
5	A_g	1041	986	0.00
6	A_g	573	543	0.00
7	A_g	300	284	0.00
8	A_u	1023	969	74.26
9	A_u	653	619	0.74
10	A_u	128	121	11.61
11	B_g	954	903	0.00
12	B_g	460	436	0.00
13	B_u	3187	3019	12.56
14	B_u	2390	2264	1.09
15	B_u	1346	1275	4.37
16	B_u	1032	978	9.33
17	B_u	603	571	1.60
18	B_u	160	151	14.83

Atom	x (Å)	y (Å)
C1	-0.335	0.580
C2	0.335	-0.580
C3	0.335	1.837
C4	-0.335	-1.837
N5	0.874	2.866
N6	-0.874	-2.866
H7	-1.420	0.601
H8	1.420	-0.601

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3396	1.4247	2.4167	2.5866	3.4879	1.0845	2.1155
C2	1.3396		2.4167	1.4247	3.4879	2.5866	2.1155	1.0845
C3	1.4247	2.4167		3.7344	1.1619	4.8561	2.1462	2.6686
C4	2.4167	1.4247	3.7344		4.8561	1.1619	2.6686	2.1462
N5	2.5866	3.4879	1.1619	4.8561		5.9931	3.2235	3.5102
N6	3.4879	2.5866	4.8561	1.1619	5.9931		3.5102	3.2235
H7	1.0845	2.1155	2.1462	2.6686	3.2235	3.5102		3.0836
H8	2.1155	1.0845	2.6686	2.1462	3.5102	3.2235	3.0836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.876	C1	C2	H8	121.186
C1	C3	N5	179.558	C2	C1	C3	121.876
C2	C1	H7	121.186	C2	C4	N6	179.558
C3	C1	H7	116.938	C4	C2	H8	116.938

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: M06-2X/3-21G*

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	-0.142
2	C	-0.142
3	C	0.273
4	C	0.273
5	N	-0.424
6	N	-0.424
7	H	0.293
8	H	0.293

	x	y	z
x	4.914	1.737	0.000
y	1.737	12.120	0.000
z	0.000	0.000	2.360

<r²>	202.494
(<r²>)^1/2	14.230

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)