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	hartrees
Energy at 0K	-261.475097
Energy at 298.15K	-261.476172
HF Energy	-261.475097
Nuclear repulsion energy	161.557418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3129	3066	0.00
2	A_g	2249	2203	0.00
3	A_g	1660	1627	0.00
4	A_g	1303	1276	0.00
5	A_g	1032	1011	0.00
6	A_g	537	526	0.00
7	A_g	251	246	0.00
8	A_u	957	938	65.64
9	A_u	563	552	1.29
10	A_u	124	121	14.15
11	B_g	887	869	0.00
12	B_g	373	366	0.00
13	B_u	3136	3073	6.57
14	B_u	2272	2225	3.48
15	B_u	1279	1253	5.61
16	B_u	1060	1039	6.44
17	B_u	527	516	1.65
18	B_u	133	131	15.49

Atom	x (Å)	y (Å)
C1	-0.330	0.591
C2	0.330	-0.591
C3	0.330	1.833
C4	-0.330	-1.833
N5	0.867	2.885
N6	-0.867	-2.885
H7	-1.428	0.608
H8	1.428	-0.608

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3539	1.4066	2.4235	2.5874	3.5167	1.0973	2.1280
C2	1.3539		2.4235	1.4066	3.5167	2.5874	2.1280	1.0973
C3	1.4066	2.4235		3.7243	1.1809	4.8668	2.1423	2.6761
C4	2.4235	1.4066	3.7243		4.8668	1.1809	2.6761	2.1423
N5	2.5874	3.5167	1.1809	4.8668		6.0242	3.2320	3.5377
N6	3.5167	2.5874	4.8668	1.1809	6.0242		3.5377	3.2320
H7	1.0973	2.1280	2.1423	2.6761	3.2320	3.5377		3.1034
H8	2.1280	1.0973	2.6761	2.1423	3.5377	3.2320	3.1034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.765	C1	C2	H8	120.120
C1	C3	N5	178.987	C2	C1	C3	122.765
C2	C1	H7	120.120	C2	C4	N6	178.987
C3	C1	H7	117.114	C4	C2	H8	117.114

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: LSDA/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	-0.078
2	C	-0.078
3	C	0.033
4	C	0.033
5	N	-0.200
6	N	-0.200
7	H	0.246
8	H	0.246

	x	y	z
x	5.537	2.425	0.000
y	2.425	14.593	0.000
z	0.000	0.000	2.794

<r²>	203.727
(<r²>)^1/2	14.273

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: LSDA/6-31G

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)