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	hartrees
Energy at 0K	-259.629222
Energy at 298.15K	-259.630002
HF Energy	-259.629222
Nuclear repulsion energy	158.620760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3461	3063	0.00
2	A_g	2345	2076	0.00
3	A_g	1756	1554	0.00
4	A_g	1375	1217	0.00
5	A_g	1047	927	0.00
6	A_g	545	482	0.00
7	A_g	256	227	0.00
8	A_u	1031	912	29.46
9	A_u	557	493	1.86
10	A_u	123	109	9.42
11	B_g	879	778	0.00
12	B_g	371	328	0.00
13	B_u	3454	3057	58.76
14	B_u	2366	2094	73.29
15	B_u	1339	1185	2.45
16	B_u	1041	922	1.25
17	B_u	542	480	0.11
18	B_u	135	119	9.96

Atom	x (Å)	y (Å)
C1	-0.338	0.589
C2	0.338	-0.589
C3	0.338	1.873
C4	-0.338	-1.873
N5	0.887	2.941
N6	-0.887	-2.941
H7	-1.440	0.611
H8	1.440	-0.611

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3585	1.4509	2.4624	2.6513	3.5724	1.1021	2.1451
C2	1.3585		2.4624	1.4509	3.5724	2.6513	2.1451	1.1021
C3	1.4509	2.4624		3.8067	1.2004	4.9672	2.1801	2.7177
C4	2.4624	1.4509	3.8067		4.9672	1.2004	2.7177	2.1801
N5	2.6513	3.5724	1.2004	4.9672		6.1430	3.2924	3.5946
N6	3.5724	2.6513	4.9672	1.2004	6.1430		3.5946	3.2924
H7	1.1021	2.1451	2.1801	2.7177	3.2924	3.5946		3.1283
H8	2.1451	1.1021	2.7177	2.1801	3.5946	3.2924	3.1283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.407	C1	C2	H8	120.970
C1	C3	N5	179.449	C2	C1	C3	122.407
C2	C1	H7	120.970	C2	C4	N6	179.449
C3	C1	H7	116.623	C4	C2	H8	116.623

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B3PW91/STO-3G

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	-0.055
2	C	-0.055
3	C	0.072
4	C	0.072
5	N	-0.149
6	N	-0.149
7	H	0.131
8	H	0.131

	x	y	z
x	3.234	1.584	0.000
y	1.584	9.670	0.000
z	0.000	0.000	1.135

<r²>	208.550
(<r²>)^1/2	14.441

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)