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	hartrees
Energy at 0K	-260.123094
Energy at 298.15K	-260.124450
HF Energy	-260.123094
Nuclear repulsion energy	162.359327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3105	3054	0.00
2	A_g	2277	2240	0.00
3	A_g	1646	1619	0.00
4	A_g	1307	1286	0.00
5	A_g	1027	1010	0.00
6	A_g	562	553	0.00
7	A_g	289	284	0.00
8	A_u	951	935	75.90
9	A_u	649	639	1.03
10	A_u	134	132	10.37
11	B_g	894	879	0.00
12	B_g	457	450	0.00
13	B_u	3115	3064	9.91
14	B_u	2300	2262	0.26
15	B_u	1286	1265	8.14
16	B_u	1054	1037	5.74
17	B_u	583	573	1.60
18	B_u	147	145	12.83

Atom	x (Å)	y (Å)
C1	-0.330	0.588
C2	0.330	-0.588
C3	0.330	1.824
C4	-0.330	-1.824
N5	0.868	2.866
N6	-0.868	-2.866
H7	-1.427	0.604
H8	1.427	-0.604

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3485	1.4011	2.4123	2.5738	3.4961	1.0974	2.1231
C2	1.3485		2.4123	1.4011	3.4961	2.5738	2.1231	1.0974
C3	1.4011	2.4123		3.7076	1.1727	4.8410	2.1389	2.6648
C4	2.4123	1.4011	3.7076		4.8410	1.1727	2.6648	2.1389
N5	2.5738	3.4961	1.1727	4.8410		5.9896	3.2223	3.5153
N6	3.4961	2.5738	4.8410	1.1727	5.9896		3.5153	3.2223
H7	1.0974	2.1231	2.1389	2.6648	3.2223	3.5153		3.0993
H8	2.1231	1.0974	2.6648	2.1389	3.5153	3.2223	3.0993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.637	C1	C2	H8	120.120
C1	C3	N5	179.221	C2	C1	C3	122.637
C2	C1	H7	120.120	C2	C4	N6	179.221
C3	C1	H7	117.243	C4	C2	H8	117.243

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: LSDA/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	-0.155
2	C	-0.155
3	C	0.275
4	C	0.275
5	N	-0.413
6	N	-0.413
7	H	0.293
8	H	0.293

	x	y	z
x	5.115	2.143	0.000
y	2.143	13.311	0.000
z	0.000	0.000	2.391

<r²>	201.381
(<r²>)^1/2	14.191

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: LSDA/3-21G

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)