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	hartrees
Energy at 0K	-263.046454
Energy at 298.15K	-263.047598
HF Energy	-263.046454
Nuclear repulsion energy	162.901550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3188	3066	0.00
2	A_g	2336	2246	0.00
3	A_g	1677	1612	0.00
4	A_g	1319	1268	0.00
5	A_g	1028	988	0.00
6	A_g	542	521	0.00
7	A_g	257	247	0.00
8	A_u	981	943	50.36
9	A_u	561	540	2.76
10	A_u	127	122	16.34
11	B_g	876	842	0.00
12	B_g	386	371	0.00
13	B_u	3195	3072	7.25
14	B_u	2353	2263	3.50
15	B_u	1285	1236	2.09
16	B_u	1033	993	7.34
17	B_u	545	524	0.67
18	B_u	136	131	18.90

Atom	x (Å)	y (Å)
C1	-0.333	0.581
C2	0.333	-0.581
C3	0.333	1.833
C4	-0.333	-1.833
N5	0.851	2.864
N6	-0.851	-2.864
H7	-1.416	0.605
H8	1.416	-0.605

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3391	1.4180	2.4146	2.5712	3.4837	1.0837	2.1130
C2	1.3391		2.4146	1.4180	3.4837	2.5712	2.1130	1.0837
C3	1.4180	2.4146		3.7267	1.1534	4.8440	2.1369	2.6684
C4	2.4146	1.4180	3.7267		4.8440	1.1534	2.6684	2.1369
N5	2.5712	3.4837	1.1534	4.8440		5.9751	3.2000	3.5147
N6	3.4837	2.5712	4.8440	1.1534	5.9751		3.5147	3.2000
H7	1.0837	2.1130	2.1369	2.6684	3.2000	3.5147		3.0798
H8	2.1130	1.0837	2.6684	2.1369	3.5147	3.2000	3.0798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.240	C1	C2	H8	121.053
C1	C3	N5	178.725	C2	C1	C3	122.240
C2	C1	H7	121.053	C2	C4	N6	178.725
C3	C1	H7	116.707	C4	C2	H8	116.707

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B3PW91/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	-0.069
2	C	-0.069
3	C	-0.026
4	C	-0.026
5	N	-0.068
6	N	-0.068
7	H	0.162
8	H	0.162

	x	y	z
x	6.286	2.026	0.000
y	2.026	14.642	0.000
z	0.000	0.000	4.293

<r²>	201.629
(<r²>)^1/2	14.200

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)