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	hartrees
Energy at 0K	-263.013577
Energy at 298.15K	-263.014632
HF Energy	-263.013577
Nuclear repulsion energy	161.170502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3104	3087	0.00
2	A_g	2223	2210	0.00
3	A_g	1590	1581	0.00
4	A_g	1286	1279	0.00
5	A_g	992	987	0.00
6	A_g	525	522	0.00
7	A_g	252	250	0.00
8	A_u	952	946	34.24
9	A_u	556	553	3.21
10	A_u	125	125	15.20
11	B_g	842	837	0.00
12	B_g	389	387	0.00
13	B_u	3112	3095	2.89
14	B_u	2244	2231	0.48
15	B_u	1255	1249	1.48
16	B_u	1004	999	5.56
17	B_u	526	523	0.55
18	B_u	133	132	17.00

Atom	x (Å)	y (Å)
C1	-0.332	0.592
C2	0.332	-0.592
C3	0.332	1.850
C4	-0.332	-1.850
N5	0.857	2.898
N6	-0.857	-2.898
H7	-1.424	0.616
H8	1.424	-0.616

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3578	1.4226	2.4420	2.5943	3.5292	1.0923	2.1317
C2	1.3578		2.4420	1.4226	3.5292	2.5943	2.1317	1.0923
C3	1.4226	2.4420		3.7591	1.1718	4.8944	2.1467	2.6968
C4	2.4420	1.4226	3.7591		4.8944	1.1718	2.6968	2.1467
N5	2.5943	3.5292	1.1718	4.8944		6.0438	3.2265	3.5594
N6	3.5292	2.5943	4.8944	1.1718	6.0438		3.5594	3.2265
H7	1.0923	2.1317	2.1467	2.6968	3.2265	3.5594		3.1034
H8	2.1317	1.0923	2.6968	2.1467	3.5594	3.2265	3.1034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.857	C1	C2	H8	120.547
C1	C3	N5	178.734	C2	C1	C3	122.857
C2	C1	H7	120.547	C2	C4	N6	178.734
C3	C1	H7	116.596	C4	C2	H8	116.596

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: BLYP/6-31G(2df,p)

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	-0.140
2	C	-0.140
3	C	0.308
4	C	0.308
5	N	-0.317
6	N	-0.317
7	H	0.150
8	H	0.150

	x	y	z
x	6.036	2.264	0.000
y	2.264	15.008	0.000
z	0.000	0.000	3.691

<r²>	205.081
(<r²>)^1/2	14.321

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)