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	hartrees
Energy at 0K	-262.653318
Energy at 298.15K	-262.654368
HF Energy	-262.442994
Nuclear repulsion energy	160.496266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3224	3224	0.00
2	A_g	2212	2212	0.00
3	A_g	1675	1675	0.00
4	A_g	1368	1368	0.00
5	A_g	1037	1037	0.00
6	A_g	533	533	0.00
7	A_g	251	251	0.00
8	A_u	1004	1004	58.81
9	A_u	537	537	0.73
10	A_u	124	124	14.81
11	B_g	898	898	0.00
12	B_g	352	352	0.00
13	B_u	3230	3230	3.97
14	B_u	2228	2228	0.40
15	B_u	1347	1347	1.73
16	B_u	1025	1025	7.81
17	B_u	526	526	2.08
18	B_u	136	136	16.23

Atom	x (Å)	y (Å)
C1	-0.335	0.589
C2	0.335	-0.589
C3	0.335	1.852
C4	-0.335	-1.852
N5	0.874	2.907
N6	-0.874	-2.907
H7	-1.420	0.610
H8	1.420	-0.610

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3547	1.4294	2.4410	2.6138	3.5371	1.0859	2.1253
C2	1.3547		2.4410	1.4294	3.5371	2.6138	2.1253	1.0859
C3	1.4294	2.4410		3.7640	1.1845	4.9098	2.1500	2.6907
C4	2.4410	1.4294	3.7640		4.9098	1.1845	2.6907	2.1500
N5	2.6138	3.5371	1.1845	4.9098		6.0705	3.2462	3.5589
N6	3.5371	2.6138	4.9098	1.1845	6.0705		3.5589	3.2462
H7	1.0859	2.1253	2.1500	2.6907	3.2462	3.5589		3.0914
H8	2.1253	1.0859	2.6907	2.1500	3.5589	3.2462	3.0914

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.483	C1	C2	H8	120.706
C1	C3	N5	179.150	C2	C1	C3	122.483
C2	C1	H7	120.706	C2	C4	N6	179.150
C3	C1	H7	116.811	C4	C2	H8	116.811

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B2PLYP/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	-0.046
2	C	-0.046
3	C	0.042
4	C	0.042
5	N	-0.220
6	N	-0.220
7	H	0.223
8	H	0.223

	x	y	z
x	5.316	1.990	0.000
y	1.990	13.247	0.000
z	0.000	0.000	2.748

<r²>	207.030
(<r²>)^1/2	14.389

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)