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	hartrees
Energy at 0K	-262.754432
Energy at 298.15K	-262.755431
HF Energy	-262.754432
Nuclear repulsion energy	160.915325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3130	3079	0.00
2	A_g	2244	2207	0.00
3	A_g	1619	1592	0.00
4	A_g	1288	1267	0.00
5	A_g	1011	994	0.00
6	A_g	526	517	0.00
7	A_g	248	244	0.00
8	A_u	938	923	45.99
9	A_u	550	541	3.82
10	A_u	122	120	14.40
11	B_g	823	810	0.00
12	B_g	378	372	0.00
13	B_u	3137	3085	3.28
14	B_u	2265	2227	0.93
15	B_u	1258	1237	2.20
16	B_u	1025	1008	5.97
17	B_u	523	514	0.61
18	B_u	132	130	15.94

Atom	x (Å)	y (Å)
C1	-0.335	0.592
C2	0.335	-0.592
C3	0.335	1.847
C4	-0.335	-1.847
N5	0.869	2.896
N6	-0.869	-2.896
H7	-1.431	0.614
H8	1.431	-0.614

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3605	1.4228	2.4383	2.6000	3.5285	1.0956	2.1388
C2	1.3605		2.4383	1.4228	3.5285	2.6000	2.1388	1.0956
C3	1.4228	2.4383		3.7534	1.1774	4.8931	2.1535	2.6937
C4	2.4383	1.4228	3.7534		4.8931	1.1774	2.6937	2.1535
N5	2.6000	3.5285	1.1774	4.8931		6.0472	3.2395	3.5552
N6	3.5285	2.6000	4.8931	1.1774	6.0472		3.5552	3.2395
H7	1.0956	2.1388	2.1535	2.6937	3.2395	3.5552		3.1142
H8	2.1388	1.0956	2.6937	2.1535	3.5552	3.2395	3.1142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.324	C1	C2	H8	120.727
C1	C3	N5	178.811	C2	C1	C3	122.324
C2	C1	H7	120.727	C2	C4	N6	178.811
C3	C1	H7	116.948	C4	C2	H8	116.948

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: PBEPBEultrafine/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	-0.128
2	C	-0.128
3	C	0.344
4	C	0.344
5	N	-0.442
6	N	-0.442
7	H	0.226
8	H	0.226

	x	y	z
x	5.715	2.432	0.000
y	2.432	14.879	0.000
z	0.000	0.000	3.077

<r²>	205.050
(<r²>)^1/2	14.320

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)