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	hartrees
Energy at 0K	-262.962853
Energy at 298.15K	-262.963991
HF Energy	-262.962853
Nuclear repulsion energy	162.417090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3241	3094	0.00
2	A_g	2381	2273	0.00
3	A_g	1711	1634	0.00
4	A_g	1335	1274	0.00
5	A_g	1041	994	0.00
6	A_g	543	518	0.00
7	A_g	257	245	0.00
8	A_u	987	943	49.85
9	A_u	571	545	4.37
10	A_u	129	123	15.96
11	B_g	869	830	0.00
12	B_g	393	375	0.00
13	B_u	3245	3098	5.32
14	B_u	2396	2288	3.98
15	B_u	1299	1240	1.99
16	B_u	1048	1000	8.42
17	B_u	542	517	0.66
18	B_u	136	130	18.00

Atom	x (Å)	y (Å)
C1	-0.335	0.581
C2	0.335	-0.581
C3	0.335	1.836
C4	-0.335	-1.836
N5	0.863	2.868
N6	-0.863	-2.868
H7	-1.419	0.605
H8	1.419	-0.605

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3417	1.4219	2.4168	2.5816	3.4895	1.0843	2.1172
C2	1.3417		2.4168	1.4219	3.4895	2.5816	2.1172	1.0843
C3	1.4219	2.4168		3.7317	1.1597	4.8537	2.1428	2.6700
C4	2.4168	1.4219	3.7317		4.8537	1.1597	2.6700	2.1428
N5	2.5816	3.4895	1.1597	4.8537		5.9902	3.2142	3.5169
N6	3.4895	2.5816	4.8537	1.1597	5.9902		3.5169	3.2142
H7	1.0843	2.1172	2.1428	2.6700	3.2142	3.5169		3.0848
H8	2.1172	1.0843	2.6700	2.1428	3.5169	3.2142	3.0848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.943	C1	C2	H8	121.181
C1	C3	N5	178.974	C2	C1	C3	121.943
C2	C1	H7	121.181	C2	C4	N6	178.974
C3	C1	H7	116.876	C4	C2	H8	116.876

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B1B95/6-31G**

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	-0.132
2	C	-0.132
3	C	0.321
4	C	0.321
5	N	-0.434
6	N	-0.434
7	H	0.245
8	H	0.245

	x	y	z
x	5.491	2.077	0.000
y	2.077	13.724	0.000
z	0.000	0.000	3.029

<r²>	201.984
(<r²>)^1/2	14.212

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)