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	hartrees
Energy at 0K	-261.579651
Energy at 298.15K	-261.580669
HF Energy	-261.579651
Nuclear repulsion energy	162.075552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3116	3081	0.00
2	A_g	2271	2245	0.00
3	A_g	1647	1629	0.00
4	A_g	1252	1238	0.00
5	A_g	1015	1004	0.00
6	A_g	531	525	0.00
7	A_g	244	241	0.00
8	A_u	921	911	50.38
9	A_u	543	537	2.28
10	A_u	121	120	16.15
11	B_g	840	831	0.00
12	B_g	366	362	0.00
13	B_u	3122	3087	13.08
14	B_u	2293	2267	2.08
15	B_u	1220	1207	3.05
16	B_u	1048	1036	7.12
17	B_u	523	517	0.50
18	B_u	129	127	18.63

Atom	x (Å)	y (Å)
C1	-0.334	0.587
C2	0.334	-0.587
C3	0.334	1.829
C4	-0.334	-1.829
N5	0.863	2.872
N6	-0.863	-2.872
H7	-1.435	0.607
H8	1.435	-0.607

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3508	1.4096	2.4161	2.5794	3.4998	1.1013	2.1340
C2	1.3508		2.4161	1.4096	3.4998	2.5794	2.1340	1.1013
C3	1.4096	2.4161		3.7181	1.1701	4.8511	2.1492	2.6736
C4	2.4161	1.4096	3.7181		4.8511	1.1701	2.6736	2.1492
N5	2.5794	3.4998	1.1701	4.8511		5.9983	3.2265	3.5262
N6	3.4998	2.5794	4.8511	1.1701	5.9983		3.5262	3.2265
H7	1.1013	2.1340	2.1492	2.6736	3.2265	3.5262		3.1160
H8	2.1340	1.1013	2.6736	2.1492	3.5262	3.2265	3.1160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.149	C1	C2	H8	120.648
C1	C3	N5	178.661	C2	C1	C3	122.149
C2	C1	H7	120.648	C2	C4	N6	178.661
C3	C1	H7	117.203	C4	C2	H8	117.203

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: LSDA/aug-cc-pVDZ

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	1.203
2	C	1.203
3	C	-0.613
4	C	-0.613
5	N	-0.046
6	N	-0.046
7	H	-0.544
8	H	-0.544

	x	y	z
x	7.211	2.405	0.000
y	2.405	16.418	0.000
z	0.000	0.000	5.327

<r²>	202.974
(<r²>)^1/2	14.247

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)