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	hartrees
Energy at 0K	-262.773226
Energy at 298.15K	-262.774237
HF Energy	-262.773226
Nuclear repulsion energy	160.717637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3117	3099	0.00
2	A_g	2237	2224	0.00
3	A_g	1616	1607	0.00
4	A_g	1256	1249	0.00
5	A_g	1001	996	0.00
6	A_g	525	522	0.00
7	A_g	247	246	0.00
8	A_u	930	925	41.82
9	A_u	544	541	1.70
10	A_u	122	121	12.62
11	B_g	820	815	0.00
12	B_g	376	373	0.00
13	B_u	3124	3106	5.36
14	B_u	2258	2245	0.55
15	B_u	1219	1212	1.73
16	B_u	1024	1018	7.65
17	B_u	520	517	0.98
18	B_u	131	130	14.14

Atom	x (Å)	y (Å)
C1	-0.335	0.593
C2	0.335	-0.593
C3	0.335	1.849
C4	-0.335	-1.849
N5	0.867	2.901
N6	-0.867	-2.901
H7	-1.436	0.615
H8	1.436	-0.615

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3614	1.4242	2.4419	2.6022	3.5336	1.1012	2.1435
C2	1.3614		2.4419	1.4242	3.5336	2.6022	2.1435	1.1012
C3	1.4242	2.4419		3.7589	1.1782	4.8997	2.1587	2.6991
C4	2.4419	1.4242	3.7589		4.8997	1.1782	2.6991	2.1587
N5	2.6022	3.5336	1.1782	4.8997		6.0549	3.2444	3.5616
N6	3.5336	2.6022	4.8997	1.1782	6.0549		3.5616	3.2444
H7	1.1012	2.1435	2.1587	2.6991	3.2444	3.5616		3.1242
H8	2.1435	1.1012	2.6991	2.1587	3.5616	3.2444	3.1242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.459	C1	C2	H8	120.646
C1	C3	N5	178.760	C2	C1	C3	122.459
C2	C1	H7	120.646	C2	C4	N6	178.760
C3	C1	H7	116.895	C4	C2	H8	116.895

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: PBEPBE/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	0.047
2	C	0.047
3	C	-0.026
4	C	-0.026
5	N	-0.088
6	N	-0.088
7	H	0.067
8	H	0.067

	x	y	z
x	5.970	2.253	0.000
y	2.253	14.800	0.000
z	0.000	0.000	3.372

<r²>	205.496
(<r²>)^1/2	14.335

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)