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	hartrees
Energy at 0K	-262.962608
Energy at 298.15K	-262.963739
HF Energy	-262.962608
Nuclear repulsion energy	162.229989

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3236	3065	0.00
2	A_g	2413	2285	0.00
3	A_g	1727	1636	0.00
4	A_g	1335	1264	0.00
5	A_g	1038	983	0.00
6	A_g	545	516	0.00
7	A_g	259	245	0.00
8	A_u	994	941	52.56
9	A_u	571	541	4.09
10	A_u	125	119	15.62
11	B_g	880	833	0.00
12	B_g	391	370	0.00
13	B_u	3239	3067	9.59
14	B_u	2424	2296	4.46
15	B_u	1295	1226	2.33
16	B_u	1034	979	9.09
17	B_u	547	518	0.76
18	B_u	140	133	18.10

Atom	x (Å)	y (Å)
C1	-0.339	0.577
C2	0.339	-0.577
C3	0.339	1.840
C4	-0.339	-1.840
N5	0.874	2.866
N6	-0.874	-2.866
H7	-1.424	0.599
H8	1.424	-0.599

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3392	1.4332	2.4170	2.5900	3.4843	1.0854	2.1200
C2	1.3392		2.4170	1.4332	3.4843	2.5900	2.1200	1.0854
C3	1.4332	2.4170		3.7415	1.1569	4.8593	2.1562	2.6694
C4	2.4170	1.4332	3.7415		4.8593	1.1569	2.6694	2.1562
N5	2.5900	3.4843	1.1569	4.8593		5.9920	3.2279	3.5083
N6	3.4843	2.5900	4.8593	1.1569	5.9920		3.5083	3.2279
H7	1.0854	2.1200	2.1562	2.6694	3.2279	3.5083		3.0905
H8	2.1200	1.0854	2.6694	2.1562	3.5083	3.2279	3.0905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.311	C1	C2	H8	121.590
C1	C3	N5	179.272	C2	C1	C3	121.311
C2	C1	H7	121.590	C2	C4	N6	179.272
C3	C1	H7	117.099	C4	C2	H8	117.099

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: M06-2X/6-31G*

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	-0.125
2	C	-0.125
3	C	0.307
4	C	0.307
5	N	-0.434
6	N	-0.434
7	H	0.253
8	H	0.253

	x	y	z
x	5.473	1.897	0.000
y	1.897	13.003	0.000
z	0.000	0.000	3.014

<r²>	202.419
(<r²>)^1/2	14.227

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)