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	hartrees
Energy at 0K	-262.841963
Energy at 298.15K	-262.842994
HF Energy	-262.841963
Nuclear repulsion energy	161.727221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3107	3072	0.00
2	A_g	2240	2214	0.00
3	A_g	1610	1591	0.00
4	A_g	1279	1264	0.00
5	A_g	1005	993	0.00
6	A_g	529	523	0.00
7	A_g	249	246	0.00
8	A_u	936	925	51.37
9	A_u	546	539	1.81
10	A_u	121	120	14.78
11	B_g	834	824	0.00
12	B_g	371	367	0.00
13	B_u	3115	3080	5.70
14	B_u	2261	2235	1.23
15	B_u	1249	1235	2.14
16	B_u	1018	1006	6.33
17	B_u	528	522	0.93
18	B_u	132	131	16.50

Atom	x (Å)	y (Å)
C1	-0.333	0.589
C2	0.333	-0.589
C3	0.333	1.841
C4	-0.333	-1.841
N5	0.859	2.884
N6	-0.859	-2.884
H7	-1.426	0.614
H8	1.426	-0.614

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3536	1.4181	2.4299	2.5858	3.5123	1.0930	2.1312
C2	1.3536		2.4299	1.4181	3.5123	2.5858	2.1312	1.0930
C3	1.4181	2.4299		3.7415	1.1679	4.8725	2.1448	2.6870
C4	2.4299	1.4181	3.7415		4.8725	1.1679	2.6870	2.1448
N5	2.5858	3.5123	1.1679	4.8725		6.0177	3.2207	3.5431
N6	3.5123	2.5858	4.8725	1.1679	6.0177		3.5431	3.2207
H7	1.0930	2.1312	2.1448	2.6870	3.2207	3.5431		3.1049
H8	2.1312	1.0930	2.6870	2.1448	3.5431	3.2207	3.1049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.472	C1	C2	H8	120.795
C1	C3	N5	178.737	C2	C1	C3	122.472
C2	C1	H7	120.795	C2	C4	N6	178.737
C3	C1	H7	116.732	C4	C2	H8	116.732

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: PBEPBEultrafine/TZVP

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	-0.179
2	C	-0.179
3	C	-0.002
4	C	-0.002
5	N	-0.018
6	N	-0.018
7	H	0.200
8	H	0.200

	x	y	z
x	6.392	2.488	0.000
y	2.488	15.830	0.000
z	0.000	0.000	4.245

<r²>	204.175
(<r²>)^1/2	14.289

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)