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	hartrees
Energy at 0K	-259.436378
Energy at 298.15K	-259.437203
HF Energy	-259.436378
Nuclear repulsion energy	159.053195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3492	3081	0.00
2	A_g	2384	2103	0.00
3	A_g	1783	1573	0.00
4	A_g	1385	1221	0.00
5	A_g	1059	934	0.00
6	A_g	552	487	0.00
7	A_g	259	229	0.00
8	A_u	1043	920	29.89
9	A_u	566	499	1.99
10	A_u	125	110	9.58
11	B_g	892	787	0.00
12	B_g	377	333	0.00
13	B_u	3484	3074	63.36
14	B_u	2404	2121	69.53
15	B_u	1347	1188	2.65
16	B_u	1055	930	1.36
17	B_u	549	484	0.12
18	B_u	136	120	10.16

Atom	x (Å)	y (Å)
C1	-0.337	0.587
C2	0.337	-0.587
C3	0.337	1.868
C4	-0.337	-1.868
N5	0.886	2.932
N6	-0.886	-2.932
H7	-1.438	0.608
H8	1.438	-0.608

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3542	1.4483	2.4554	2.6446	3.5611	1.1003	2.1400
C2	1.3542		2.4554	1.4483	3.5611	2.6446	2.1400	1.1003
C3	1.4483	2.4554		3.7972	1.1964	4.9535	2.1768	2.7100
C4	2.4554	1.4483	3.7972		4.9535	1.1964	2.7100	2.1768
N5	2.6446	3.5611	1.1964	4.9535		6.1252	3.2857	3.5828
N6	3.5611	2.6446	4.9535	1.1964	6.1252		3.5828	3.2857
H7	1.1003	2.1400	2.1768	2.7100	3.2857	3.5828		3.1219
H8	2.1400	1.1003	2.7100	2.1768	3.5828	3.2857	3.1219

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.325	C1	C2	H8	121.009
C1	C3	N5	179.499	C2	C1	C3	122.325
C2	C1	H7	121.009	C2	C4	N6	179.499
C3	C1	H7	116.666	C4	C2	H8	116.666

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: PBE1PBE/STO-3G

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	-0.056
2	C	-0.056
3	C	0.072
4	C	0.072
5	N	-0.148
6	N	-0.148
7	H	0.133
8	H	0.133

	x	y	z
x	3.199	1.536	0.000
y	1.536	9.465	0.000
z	0.000	0.000	1.125

<r²>	207.516
(<r²>)^1/2	14.405

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)