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	hartrees
Energy at 0K	-263.116248
Energy at 298.15K	-263.117328
HF Energy	-263.116248
Nuclear repulsion energy	161.488738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3193	3089	0.00
2	A_g	2288	2213	0.00
3	A_g	1654	1600	0.00
4	A_g	1314	1271	0.00
5	A_g	1021	988	0.00
6	A_g	533	516	0.00
7	A_g	250	242	0.00
8	A_u	971	939	46.02
9	A_u	548	530	1.71
10	A_u	125	121	16.02
11	B_g	854	826	0.00
12	B_g	373	361	0.00
13	B_u	3199	3094	4.99
14	B_u	2307	2232	3.73
15	B_u	1278	1236	0.99
16	B_u	1028	995	8.36
17	B_u	530	512	0.90
18	B_u	134	129	18.65

Atom	x (Å)	y (Å)
C1	-0.336	0.587
C2	0.336	-0.587
C3	0.336	1.844
C4	-0.336	-1.844
N5	0.863	2.887
N6	-0.863	-2.887
H7	-1.426	0.613
H8	1.426	-0.613

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3523	1.4262	2.4309	2.5940	3.5132	1.0903	2.1318
C2	1.3523		2.4309	1.4262	3.5132	2.5940	2.1318	1.0903
C3	1.4262	2.4309		3.7494	1.1680	4.8808	2.1501	2.6879
C4	2.4309	1.4262	3.7494		4.8808	1.1680	2.6879	2.1501
N5	2.5940	3.5132	1.1680	4.8808		6.0261	3.2266	3.5447
N6	3.5132	2.5940	4.8808	1.1680	6.0261		3.5447	3.2266
H7	1.0903	2.1318	2.1501	2.6879	3.2266	3.5447		3.1045
H8	2.1318	1.0903	2.6879	2.1501	3.5447	3.2266	3.1045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.047	C1	C2	H8	121.193
C1	C3	N5	178.658	C2	C1	C3	122.047
C2	C1	H7	121.193	C2	C4	N6	178.658
C3	C1	H7	116.760	C4	C2	H8	116.760

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: TPSSh/aug-cc-pVDZ

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	1.307
2	C	1.307
3	C	-0.609
4	C	-0.609
5	N	-0.186
6	N	-0.186
7	H	-0.512
8	H	-0.512

	x	y	z
x	7.022	2.226	0.000
y	2.226	15.996	0.000
z	0.000	0.000	5.277

<r²>	204.766
(<r²>)^1/2	14.310

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)