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	hartrees
Energy at 0K	-262.908954
Energy at 298.15K	-262.909956
HF Energy	-262.908954
Nuclear repulsion energy	161.084291

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3144	3090	0.00
2	A_g	2241	2203	0.00
3	A_g	1616	1588	0.00
4	A_g	1292	1270	0.00
5	A_g	1008	991	0.00
6	A_g	524	515	0.00
7	A_g	246	242	0.00
8	A_u	939	923	51.42
9	A_u	544	535	1.92
10	A_u	121	118	15.17
11	B_g	826	812	0.00
12	B_g	372	365	0.00
13	B_u	3151	3097	3.51
14	B_u	2262	2223	3.49
15	B_u	1263	1241	1.33
16	B_u	1016	998	6.98
17	B_u	522	513	0.91
18	B_u	132	130	17.58

Atom	x (Å)	y (Å)
C1	-0.336	0.590
C2	0.336	-0.590
C3	0.336	1.846
C4	-0.336	-1.846
N5	0.864	2.895
N6	-0.864	-2.895
H7	-1.426	0.615
H8	1.426	-0.615

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3588	1.4244	2.4367	2.5985	3.5255	1.0904	2.1349
C2	1.3588		2.4367	1.4244	3.5255	2.5985	2.1349	1.0904
C3	1.4244	2.4367		3.7533	1.1743	4.8911	2.1501	2.6914
C4	2.4367	1.4244	3.7533		4.8911	1.1743	2.6914	2.1501
N5	2.5985	3.5255	1.1743	4.8911		6.0429	3.2321	3.5545
N6	3.5255	2.5985	4.8911	1.1743	6.0429		3.5545	3.2321
H7	1.0904	2.1349	2.1501	2.6914	3.2321	3.5545		3.1060
H8	2.1349	1.0904	2.6914	2.1501	3.5545	3.2321	3.1060

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.928	C1	C2	H8	121.729
C1	C3	N5	178.777	C2	C1	C3	121.928
C2	C1	H7	121.729	C2	C4	N6	178.777
C3	C1	H7	116.343	C4	C2	H8	116.343

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B97D3/6-31+G**

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	0.394
2	C	0.394
3	C	-0.177
4	C	-0.177
5	N	-0.421
6	N	-0.421
7	H	0.204
8	H	0.204

	x	y	z
x	6.603	2.604	0.000
y	2.604	16.482	0.000
z	0.000	0.000	4.532

<r²>	205.697
(<r²>)^1/2	14.342

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)