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	hartrees
Energy at 0K	-261.622302
Energy at 298.15K	-261.623725
HF Energy	-261.622302
Nuclear repulsion energy	162.089903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3192	3080	0.00
2	A_g	2326	2244	0.00
3	A_g	1669	1611	0.00
4	A_g	1361	1314	0.00
5	A_g	1035	999	0.00
6	A_g	564	544	0.00
7	A_g	297	287	0.00
8	A_u	996	962	65.78
9	A_u	656	633	0.77
10	A_u	139	134	11.24
11	B_g	923	890	0.00
12	B_g	467	450	0.00
13	B_u	3202	3089	4.54
14	B_u	2344	2262	0.65
15	B_u	1344	1297	3.80
16	B_u	1033	996	8.36
17	B_u	593	572	1.81
18	B_u	153	148	13.75

Atom	x (Å)	y (Å)
C1	-0.332	0.586
C2	0.332	-0.586
C3	0.332	1.838
C4	-0.332	-1.838
N5	0.864	2.876
N6	-0.864	-2.876
H7	-1.417	0.607
H8	1.417	-0.607

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3464	1.4170	2.4238	2.5834	3.5023	1.0856	2.1168
C2	1.3464		2.4238	1.4170	3.5023	2.5834	2.1168	1.0856
C3	1.4170	2.4238		3.7352	1.1664	4.8630	2.1386	2.6750
C4	2.4238	1.4170	3.7352		4.8630	1.1664	2.6750	2.1386
N5	2.5834	3.5023	1.1664	4.8630		6.0055	3.2174	3.5263
N6	3.5023	2.5834	4.8630	1.1664	6.0055		3.5263	3.2174
H7	1.0856	2.1168	2.1386	2.6750	3.2174	3.5263		3.0832
H8	2.1168	1.0856	2.6750	2.1386	3.5263	3.2174	3.0832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.567	C1	C2	H8	120.631
C1	C3	N5	179.249	C2	C1	C3	122.567
C2	C1	H7	120.631	C2	C4	N6	179.249
C3	C1	H7	116.802	C4	C2	H8	116.802

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B3LYP/3-21G

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	-0.121
2	C	-0.121
3	C	0.302
4	C	0.302
5	N	-0.451
6	N	-0.451
7	H	0.270
8	H	0.270

	x	y	z
x	4.965	1.905	0.000
y	1.905	12.858	0.000
z	0.000	0.000	2.353

<r²>	202.829
(<r²>)^1/2	14.242

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)