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	hartrees
Energy at 0K	-263.005817
Energy at 298.15K	-263.006921
HF Energy	-263.005817
Nuclear repulsion energy	160.974241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3211	3090	0.00
2	A_g	2260	2174	0.00
3	A_g	1665	1602	0.00
4	A_g	1357	1306	0.00
5	A_g	1035	996	0.00
6	A_g	538	517	0.00
7	A_g	254	245	0.00
8	A_u	1000	962	61.81
9	A_u	560	539	0.57
10	A_u	126	121	14.23
11	B_g	900	866	0.00
12	B_g	373	358	0.00
13	B_u	3218	3096	2.79
14	B_u	2280	2194	5.47
15	B_u	1333	1282	1.81
16	B_u	1037	998	9.26
17	B_u	531	511	2.47
18	B_u	137	132	15.55

Atom	x (Å)	y (Å)
C1	-0.333	0.591
C2	0.333	-0.591
C3	0.333	1.847
C4	-0.333	-1.847
N5	0.866	2.899
N6	-0.866	-2.899
H7	-1.418	0.615
H8	1.418	-0.615

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3563	1.4223	2.4380	2.6016	3.5304	1.0856	2.1263
C2	1.3563		2.4380	1.4223	3.5304	2.6016	2.1263	1.0856
C3	1.4223	2.4380		3.7543	1.1794	4.8958	2.1418	2.6907
C4	2.4380	1.4223	3.7543		4.8958	1.1794	2.6907	2.1418
N5	2.6016	3.5304	1.1794	4.8958		6.0519	3.2311	3.5571
N6	3.5304	2.6016	4.8958	1.1794	6.0519		3.5571	3.2311
H7	1.0856	2.1263	2.1418	2.6907	3.2311	3.5571		3.0919
H8	2.1263	1.0856	2.6907	2.1418	3.5571	3.2311	3.0919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.649	C1	C2	H8	120.688
C1	C3	N5	178.954	C2	C1	C3	122.649
C2	C1	H7	120.688	C2	C4	N6	178.954
C3	C1	H7	116.663	C4	C2	H8	116.663

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: TPSSh/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	-0.064
2	C	-0.064
3	C	0.104
4	C	0.104
5	N	-0.281
6	N	-0.281
7	H	0.240
8	H	0.240

	x	y	z
x	5.425	2.285	0.000
y	2.285	14.437	0.000
z	0.000	0.000	2.777

<r²>	205.685
(<r²>)^1/2	14.342

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: TPSSh/6-31G

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)