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	hartrees
Energy at 0K	-262.853525
Energy at 298.15K	-262.854555
HF Energy	-262.853525
Nuclear repulsion energy	161.773182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3107	3069	0.00
2	A_g	2230	2203	0.00
3	A_g	1608	1589	0.00
4	A_g	1274	1259	0.00
5	A_g	1003	991	0.00
6	A_g	528	522	0.00
7	A_g	250	247	0.00
8	A_u	938	926	46.27
9	A_u	546	539	2.16
10	A_u	123	121	15.18
11	B_g	836	825	0.00
12	B_g	374	370	0.00
13	B_u	3115	3077	5.77
14	B_u	2251	2224	0.78
15	B_u	1244	1229	1.72
16	B_u	1016	1003	6.15
17	B_u	529	523	0.61
18	B_u	133	131	17.45

Atom	x (Å)	y (Å)
C1	-0.336	0.584
C2	0.336	-0.584
C3	0.336	1.843
C4	-0.336	-1.843
N5	0.860	2.880
N6	-0.860	-2.880
H7	-1.426	0.618
H8	1.426	-0.618

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3481	1.4273	2.4278	2.5887	3.5037	1.0903	2.1332
C2	1.3481		2.4278	1.4273	3.5037	2.5887	2.1332	1.0903
C3	1.4273	2.4278		3.7477	1.1615	4.8725	2.1460	2.6922
C4	2.4278	1.4273	3.7477		4.8725	1.1615	2.6922	2.1460
N5	2.5887	3.5037	1.1615	4.8725		6.0114	3.2159	3.5436
N6	3.5037	2.5887	4.8725	1.1615	6.0114		3.5436	3.2159
H7	1.0903	2.1332	2.1460	2.6922	3.2159	3.5436		3.1082
H8	2.1332	1.0903	2.6922	2.1460	3.5436	3.2159	3.1082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.998	C1	C2	H8	121.692
C1	C3	N5	178.740	C2	C1	C3	121.998
C2	C1	H7	121.692	C2	C4	N6	178.740
C3	C1	H7	116.310	C4	C2	H8	116.310

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: PBEPBE/Def2TZVPP

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	0.045
2	C	0.045
3	C	-0.247
4	C	-0.247
5	N	0.069
6	N	0.069
7	H	0.134
8	H	0.134

	x	y	z
x	6.696	2.383	0.000
y	2.383	15.939	0.000
z	0.000	0.000	4.702

<r²>	204.096
(<r²>)^1/2	14.286

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)