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	hartrees
Energy at 0K	-259.712357
Energy at 298.15K	-259.713225
HF Energy	-259.712357
Nuclear repulsion energy	159.472719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3512	3512	0.00
2	A_g	2453	2453	0.00
3	A_g	1818	1818	0.00
4	A_g	1392	1392	0.00
5	A_g	1056	1056	0.00
6	A_g	557	557	0.00
7	A_g	264	264	0.00
8	A_u	1067	1067	27.59
9	A_u	571	571	2.42
10	A_u	125	125	9.93
11	B_g	919	919	0.00
12	B_g	385	385	0.00
13	B_u	3501	3501	70.28
14	B_u	2467	2467	62.83
15	B_u	1353	1353	1.59
16	B_u	1045	1045	2.58
17	B_u	556	556	0.26
18	B_u	139	139	10.75

Atom	x (Å)	y (Å)
C1	-0.339	0.581
C2	0.339	-0.581
C3	0.339	1.869
C4	-0.339	-1.869
N5	0.891	2.920
N6	-0.891	-2.920
H7	-1.436	0.601
H8	1.436	-0.601

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3455	1.4547	2.4502	2.6423	3.5448	1.0978	2.1324
C2	1.3455		2.4502	1.4547	3.5448	2.6423	2.1324	1.0978
C3	1.4547	2.4502		3.7986	1.1875	4.9443	2.1813	2.7026
C4	2.4502	1.4547	3.7986		4.9443	1.1875	2.7026	2.1813
N5	2.6423	3.5448	1.1875	4.9443		6.1061	3.2855	3.5629
N6	3.5448	2.6423	4.9443	1.1875	6.1061		3.5629	3.2855
H7	1.0978	2.1324	2.1813	2.7026	3.2855	3.5629		3.1136
H8	2.1324	1.0978	2.7026	2.1813	3.5629	3.2855	3.1136

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.041	C1	C2	H8	121.230
C1	C3	N5	179.971	C2	C1	C3	122.041
C2	C1	H7	121.230	C2	C4	N6	179.971
C3	C1	H7	116.729	C4	C2	H8	116.729

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: M06-2X/STO-3G

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	-0.048
2	C	-0.048
3	C	0.074
4	C	0.074
5	N	-0.152
6	N	-0.152
7	H	0.126
8	H	0.126

	x	y	z
x	3.181	1.379	0.000
y	1.379	8.843	0.000
z	0.000	0.000	1.113

<r²>	206.716
(<r²>)^1/2	14.378

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: M06-2X/STO-3G

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)