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	hartrees
Energy at 0K	-263.071569
Energy at 298.15K	-263.072606
HF Energy	-263.071569
Nuclear repulsion energy	161.289494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3094	3086	0.00
2	A_g	2219	2214	0.00
3	A_g	1596	1592	0.00
4	A_g	1293	1289	0.00
5	A_g	999	997	0.00
6	A_g	525	523	0.00
7	A_g	253	252	0.00
8	A_u	939	937	50.42
9	A_u	548	547	2.64
10	A_u	123	123	14.09
11	B_g	829	827	0.00
12	B_g	380	379	0.00
13	B_u	3102	3095	1.72
14	B_u	2240	2235	0.49
15	B_u	1271	1268	1.98
16	B_u	1003	1000	7.29
17	B_u	531	530	0.76
18	B_u	135	135	16.33

Atom	x (Å)	y (Å)
C1	-0.333	0.592
C2	0.333	-0.592
C3	0.333	1.850
C4	-0.333	-1.850
N5	0.857	2.895
N6	-0.857	-2.895
H7	-1.425	0.615
H8	1.425	-0.615

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3577	1.4239	2.4418	2.5923	3.5255	1.0924	2.1324
C2	1.3577		2.4418	1.4239	3.5255	2.5923	2.1324	1.0924
C3	1.4239	2.4418		3.7599	1.1685	4.8919	2.1486	2.6965
C4	2.4418	1.4239	3.7599		4.8919	1.1685	2.6965	2.1486
N5	2.5923	3.5255	1.1685	4.8919		6.0378	3.2254	3.5556
N6	3.5255	2.5923	4.8919	1.1685	6.0378		3.5556	3.2254
H7	1.0924	2.1324	2.1486	2.6965	3.2254	3.5556		3.1044
H8	2.1324	1.0924	2.6965	2.1486	3.5556	3.2254	3.1044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.747	C1	C2	H8	120.606
C1	C3	N5	178.748	C2	C1	C3	122.747
C2	C1	H7	120.606	C2	C4	N6	178.748
C3	C1	H7	116.647	C4	C2	H8	116.647

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: BLYP/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	-0.144
2	C	-0.144
3	C	0.058
4	C	0.058
5	N	-0.167
6	N	-0.167
7	H	0.253
8	H	0.253

	x	y	z
x	6.001	2.291	0.000
y	2.291	15.057	0.000
z	0.000	0.000	3.575

<r²>	205.298
(<r²>)^1/2	14.328

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)