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	hartrees
Energy at 0K	-263.174078
Energy at 298.15K	-263.175197
HF Energy	-263.174078
Nuclear repulsion energy	162.527605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3177	3066	0.00
2	A_g	2295	2215	0.00
3	A_g	1652	1595	0.00
4	A_g	1322	1276	0.00
5	A_g	1021	986	0.00
6	A_g	539	520	0.00
7	A_g	254	246	0.00
8	A_u	979	945	46.26
9	A_u	557	537	2.30
10	A_u	127	122	16.37
11	B_g	865	835	0.00
12	B_g	382	369	0.00
13	B_u	3183	3072	5.97
14	B_u	2314	2234	3.35
15	B_u	1287	1242	1.19
16	B_u	1023	987	7.64
17	B_u	538	520	0.74
18	B_u	135	130	19.17

Atom	x (Å)	y (Å)
C1	-0.334	0.583
C2	0.334	-0.583
C3	0.334	1.836
C4	-0.334	-1.836
N5	0.855	2.869
N6	-0.855	-2.869
H7	-1.417	0.608
H8	1.417	-0.608

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3438	1.4197	2.4192	2.5770	3.4917	1.0836	2.1179
C2	1.3438		2.4192	1.4197	3.4917	2.5770	2.1179	1.0836
C3	1.4197	2.4192		3.7323	1.1575	4.8534	2.1385	2.6737
C4	2.4192	1.4197	3.7323		4.8534	1.1575	2.6737	2.1385
N5	2.5770	3.4917	1.1575	4.8534		5.9883	3.2057	3.5228
N6	3.4917	2.5770	4.8534	1.1575	5.9883		3.5228	3.2057
H7	1.0836	2.1179	2.1385	2.6737	3.2057	3.5228		3.0844
H8	2.1179	1.0836	2.6737	2.1385	3.5228	3.2057	3.0844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.163	C1	C2	H8	121.120
C1	C3	N5	178.731	C2	C1	C3	122.163
C2	C1	H7	121.120	C2	C4	N6	178.731
C3	C1	H7	116.717	C4	C2	H8	116.717

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: TPSSh/aug-cc-pVTZ

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	0.013
2	C	0.013
3	C	0.541
4	C	0.541
5	N	-0.663
6	N	-0.663
7	H	0.109
8	H	0.109

	x	y	z
x	6.976	2.136	0.000
y	2.136	15.708	0.000
z	0.000	0.000	5.268

<r²>	202.578
(<r²>)^1/2	14.233

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)