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	hartrees
Energy at 0K	-262.755053
Energy at 298.15K	-262.756182
HF Energy	-262.755053
Nuclear repulsion energy	162.199376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3235	3075	0.00
2	A_g	2373	2255	0.00
3	A_g	1707	1622	0.00
4	A_g	1334	1268	0.00
5	A_g	1043	991	0.00
6	A_g	544	517	0.00
7	A_g	258	245	0.00
8	A_u	986	937	52.37
9	A_u	572	544	4.37
10	A_u	128	122	15.97
11	B_g	868	825	0.00
12	B_g	393	374	0.00
13	B_u	3240	3079	5.83
14	B_u	2389	2271	4.25
15	B_u	1299	1235	2.47
16	B_u	1050	998	8.11
17	B_u	544	517	0.64
18	B_u	137	130	18.05

Atom	x (Å)	y (Å)
C1	-0.335	0.583
C2	0.335	-0.583
C3	0.335	1.837
C4	-0.335	-1.837
N5	0.864	2.872
N6	-0.864	-2.872
H7	-1.422	0.606
H8	1.422	-0.606

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3444	1.4227	2.4198	2.5843	3.4943	1.0867	2.1213
C2	1.3444		2.4198	1.4227	3.4943	2.5843	2.1213	1.0867
C3	1.4227	2.4198		3.7351	1.1617	4.8592	2.1459	2.6736
C4	2.4198	1.4227	3.7351		4.8592	1.1617	2.6736	2.1459
N5	2.5843	3.4943	1.1617	4.8592		5.9976	3.2188	3.5216
N6	3.4943	2.5843	4.8592	1.1617	5.9976		3.5216	3.2188
H7	1.0867	2.1213	2.1459	2.6736	3.2188	3.5216		3.0910
H8	2.1213	1.0867	2.6736	2.1459	3.5216	3.2188	3.0910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.937	C1	C2	H8	121.150
C1	C3	N5	178.953	C2	C1	C3	121.937
C2	C1	H7	121.150	C2	C4	N6	178.953
C3	C1	H7	116.913	C4	C2	H8	116.913

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: PBE1PBE/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	-0.144
2	C	-0.144
3	C	0.334
4	C	0.334
5	N	-0.446
6	N	-0.446
7	H	0.256
8	H	0.256

	x	y	z
x	5.510	2.102	0.000
y	2.102	13.866	0.000
z	0.000	0.000	3.046

<r²>	202.498
(<r²>)^1/2	14.230

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)