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	hartrees
Energy at 0K	-263.102539
Energy at 298.15K	-263.103639
HF Energy	-263.102539
Nuclear repulsion energy	161.667221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3192	3097	0.00
2	A_g	2317	2248	0.00
3	A_g	1668	1618	0.00
4	A_g	1313	1274	0.00
5	A_g	1023	993	0.00
6	A_g	533	517	0.00
7	A_g	254	246	0.00
8	A_u	969	941	47.20
9	A_u	549	533	2.25
10	A_u	126	122	16.85
11	B_g	868	842	0.00
12	B_g	375	363	0.00
13	B_u	3198	3103	7.21
14	B_u	2334	2265	4.78
15	B_u	1282	1244	1.47
16	B_u	1028	997	9.02
17	B_u	534	519	0.75
18	B_u	136	132	19.58

Atom	x (Å)	y (Å)
C1	-0.335	0.585
C2	0.335	-0.585
C3	0.335	1.846
C4	-0.335	-1.846
N5	0.854	2.887
N6	-0.854	-2.887
H7	-1.426	0.611
H8	1.426	-0.611

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3489	1.4280	2.4314	2.5912	3.5112	1.0907	2.1285
C2	1.3489		2.4314	1.4280	3.5112	2.5912	2.1285	1.0907
C3	1.4280	2.4314		3.7527	1.1634	4.8806	2.1511	2.6878
C4	2.4314	1.4280	3.7527		4.8806	1.1634	2.6878	2.1511
N5	2.5912	3.5112	1.1634	4.8806		6.0221	3.2220	3.5442
N6	3.5112	2.5912	4.8806	1.1634	6.0221		3.5442	3.2220
H7	1.0907	2.1285	2.1511	2.6878	3.2220	3.5442		3.1017
H8	2.1285	1.0907	2.6878	2.1511	3.5442	3.2220	3.1017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.202	C1	C2	H8	121.127
C1	C3	N5	178.498	C2	C1	C3	122.202
C2	C1	H7	121.127	C2	C4	N6	178.498
C3	C1	H7	116.671	C4	C2	H8	116.671

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B3LYPultrafine/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	1.423
2	C	1.423
3	C	-0.669
4	C	-0.669
5	N	-0.089
6	N	-0.089
7	H	-0.664
8	H	-0.664

	x	y	z
x	6.979	2.089	0.000
y	2.089	15.720	0.000
z	0.000	0.000	5.277

<r²>	204.914
(<r²>)^1/2	14.315

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)