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	hartrees
Energy at 0K	-263.169039
Energy at 298.15K	-263.170186
HF Energy	-263.169039
Nuclear repulsion energy	162.803024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3179	3076	0.00
2	A_g	2326	2250	0.00
3	A_g	1667	1613	0.00
4	A_g	1326	1282	0.00
5	A_g	1026	993	0.00
6	A_g	540	523	0.00
7	A_g	259	250	0.00
8	A_u	982	950	46.63
9	A_u	558	540	3.01
10	A_u	127	123	17.18
11	B_g	879	850	0.00
12	B_g	385	372	0.00
13	B_u	3186	3083	6.80
14	B_u	2342	2266	5.09
15	B_u	1297	1254	1.56
16	B_u	1024	991	8.32
17	B_u	545	528	0.72
18	B_u	138	133	20.17

Atom	x (Å)	y (Å)
C1	-0.332	0.582
C2	0.332	-0.582
C3	0.332	1.837
C4	-0.332	-1.837
N5	0.848	2.868
N6	-0.848	-2.868
H7	-1.414	0.606
H8	1.414	-0.606

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3397	1.4207	2.4186	2.5729	3.4875	1.0822	2.1121
C2	1.3397		2.4186	1.4207	3.4875	2.5729	2.1121	1.0822
C3	1.4207	2.4186		3.7338	1.1524	4.8506	2.1371	2.6718
C4	2.4186	1.4207	3.7338		4.8506	1.1524	2.6718	2.1371
N5	2.5729	3.4875	1.1524	4.8506		5.9809	3.1991	3.5194
N6	3.4875	2.5729	4.8506	1.1524	5.9809		3.5194	3.1991
H7	1.0822	2.1121	2.1371	2.6718	3.1991	3.5194		3.0773
H8	2.1121	1.0822	2.6718	2.1371	3.5194	3.1991	3.0773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.347	C1	C2	H8	121.038
C1	C3	N5	178.680	C2	C1	C3	122.347
C2	C1	H7	121.038	C2	C4	N6	178.680
C3	C1	H7	116.615	C4	C2	H8	116.615

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B3LYP/aug-cc-pVTZ

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	0.000
2	C	0.000
3	C	0.324
4	C	0.324
5	N	-0.541
6	N	-0.541
7	H	0.217
8	H	0.217

	x	y	z
x	6.954	2.012	0.000
y	2.012	15.454	0.000
z	0.000	0.000	5.312

<r²>	202.507
(<r²>)^1/2	14.230

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)