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	hartrees
Energy at 0K	-262.962919
Energy at 298.15K	-262.963976
HF Energy	-262.962919
Nuclear repulsion energy	161.797973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3127	3082	0.00
2	A_g	2241	2209	0.00
3	A_g	1613	1590	0.00
4	A_g	1290	1271	0.00
5	A_g	1007	992	0.00
6	A_g	531	523	0.00
7	A_g	251	248	0.00
8	A_u	945	931	51.23
9	A_u	550	542	2.51
10	A_u	122	120	14.43
11	B_g	835	823	0.00
12	B_g	379	374	0.00
13	B_u	3134	3089	2.73
14	B_u	2262	2230	0.77
15	B_u	1262	1244	1.80
16	B_u	1015	1000	6.82
17	B_u	533	525	0.83
18	B_u	134	132	16.62

Atom	x (Å)	y (Å)
C1	-0.334	0.589
C2	0.334	-0.589
C3	0.334	1.841
C4	-0.334	-1.841
N5	0.864	2.880
N6	-0.864	-2.880
H7	-1.422	0.612
H8	1.422	-0.612

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3538	1.4196	2.4301	2.5858	3.5093	1.0886	2.1278
C2	1.3538		2.4301	1.4196	3.5093	2.5858	2.1278	1.0886
C3	1.4196	2.4301		3.7428	1.1663	4.8713	2.1436	2.6843
C4	2.4301	1.4196	3.7428		4.8713	1.1663	2.6843	2.1436
N5	2.5858	3.5093	1.1663	4.8713		6.0142	3.2203	3.5372
N6	3.5093	2.5858	4.8713	1.1663	6.0142		3.5372	3.2203
H7	1.0886	2.1278	2.1436	2.6843	3.2203	3.5372		3.0972
H8	2.1278	1.0886	2.6843	2.1436	3.5372	3.2203	3.0972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.980	C1	C2	H8	121.682
C1	C3	N5	179.068	C2	C1	C3	121.980
C2	C1	H7	121.682	C2	C4	N6	179.068
C3	C1	H7	116.338	C4	C2	H8	116.338

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B97D3/6-311G**

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	-0.025
2	C	-0.025
3	C	0.080
4	C	0.080
5	N	-0.222
6	N	-0.222
7	H	0.166
8	H	0.166

	x	y	z
x	6.019	2.322	0.000
y	2.322	15.045	0.000
z	0.000	0.000	3.610

<r²>	203.661
(<r²>)^1/2	14.271

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B97D3/6-311G**

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)