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	hartrees
Energy at 0K	-263.016848
Energy at 298.15K	-263.017854
HF Energy	-263.016848
Nuclear repulsion energy	160.359272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3099	3104	0.00
2	A_g	2217	2221	0.00
3	A_g	1594	1597	0.00
4	A_g	1266	1268	0.00
5	A_g	994	996	0.00
6	A_g	520	521	0.00
7	A_g	248	248	0.00
8	A_u	937	938	36.69
9	A_u	539	540	1.46
10	A_u	123	123	12.74
11	B_g	824	825	0.00
12	B_g	375	376	0.00
13	B_u	3106	3111	3.22
14	B_u	2238	2242	0.31
15	B_u	1231	1233	1.26
16	B_u	1006	1008	8.04
17	B_u	518	518	1.14
18	B_u	133	133	14.10

Atom	x (Å)	y (Å)
C1	-0.335	0.594
C2	0.335	-0.594
C3	0.335	1.858
C4	-0.335	-1.858
N5	0.864	2.910
N6	-0.864	-2.910
H7	-1.435	0.617
H8	1.435	-0.617

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3642	1.4303	2.4516	2.6082	3.5439	1.1005	2.1451
C2	1.3642		2.4516	1.4303	3.5439	2.6082	2.1451	1.1005
C3	1.4303	2.4516		3.7751	1.1780	4.9162	2.1619	2.7080
C4	2.4516	1.4303	3.7751		4.9162	1.1780	2.7080	2.1619
N5	2.6082	3.5439	1.1780	4.9162		6.0714	3.2476	3.5730
N6	3.5439	2.6082	4.9162	1.1780	6.0714		3.5730	3.2476
H7	1.1005	2.1451	2.1619	2.7080	3.2476	3.5730		3.1247
H8	2.1451	1.1005	2.7080	2.1619	3.5730	3.2476	3.1247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.623	C1	C2	H8	120.620
C1	C3	N5	178.740	C2	C1	C3	122.623
C2	C1	H7	120.620	C2	C4	N6	178.740
C3	C1	H7	116.756	C4	C2	H8	116.756

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: BLYP/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	0.085
2	C	0.085
3	C	-0.068
4	C	-0.068
5	N	-0.054
6	N	-0.054
7	H	0.037
8	H	0.037

	x	y	z
x	5.965	2.204	0.000
y	2.204	14.792	0.000
z	0.000	0.000	3.351

<r²>	206.683
(<r²>)^1/2	14.376

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)