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	hartrees
Energy at 0K	-263.022860
Energy at 298.15K	-263.024019
HF Energy	-263.022860
Nuclear repulsion energy	163.035235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3218	3085	0.00
2	A_g	2370	2271	0.00
3	A_g	1704	1634	0.00
4	A_g	1331	1276	0.00
5	A_g	1036	993	0.00
6	A_g	546	524	0.00
7	A_g	260	249	0.00
8	A_u	983	942	55.96
9	A_u	572	548	3.15
10	A_u	129	124	15.18
11	B_g	869	833	0.00
12	B_g	395	379	0.00
13	B_u	3224	3090	4.04
14	B_u	2385	2287	3.33
15	B_u	1297	1244	2.27
16	B_u	1042	999	8.96
17	B_u	549	527	0.74
18	B_u	138	132	18.07

Atom	x (Å)	y (Å)
C1	-0.333	0.580
C2	0.333	-0.580
C3	0.333	1.832
C4	-0.333	-1.832
N5	0.857	2.858
N6	-0.857	-2.858
H7	-1.416	0.603
H8	1.416	-0.603

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3376	1.4184	2.4116	2.5704	3.4775	1.0829	2.1117
C2	1.3376		2.4116	1.4184	3.4775	2.5704	2.1117	1.0829
C3	1.4184	2.4116		3.7237	1.1521	4.8385	2.1376	2.6648
C4	2.4116	1.4184	3.7237		4.8385	1.1521	2.6648	2.1376
N5	2.5704	3.4775	1.1521	4.8385		5.9674	3.2016	3.5061
N6	3.4775	2.5704	4.8385	1.1521	5.9674		3.5061	3.2016
H7	1.0829	2.1117	2.1376	2.6648	3.2016	3.5061		3.0781
H8	2.1117	1.0829	2.6648	2.1376	3.5061	3.2016	3.0781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.074	C1	C2	H8	121.129
C1	C3	N5	178.996	C2	C1	C3	122.074
C2	C1	H7	121.129	C2	C4	N6	178.996
C3	C1	H7	116.797	C4	C2	H8	116.797

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B1B95/6-311G*

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	-0.159
2	C	-0.159
3	C	0.110
4	C	0.110
5	N	-0.233
6	N	-0.233
7	H	0.281
8	H	0.281

	x	y	z
x	5.750	2.007	0.000
y	2.007	13.879	0.000
z	0.000	0.000	3.503

<r²>	201.094
(<r²>)^1/2	14.181

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)