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	hartrees
Energy at 0K	-262.978097
Energy at 298.15K	-262.979218
HF Energy	-262.978097
Nuclear repulsion energy	162.115945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3241	3087	0.00
2	A_g	2382	2270	0.00
3	A_g	1718	1637	0.00
4	A_g	1327	1264	0.00
5	A_g	1034	985	0.00
6	A_g	539	514	0.00
7	A_g	254	242	0.00
8	A_u	979	932	58.93
9	A_u	564	537	2.23
10	A_u	127	121	16.57
11	B_g	872	831	0.00
12	B_g	382	364	0.00
13	B_u	3244	3090	7.83
14	B_u	2393	2280	8.82
15	B_u	1289	1227	1.94
16	B_u	1030	981	10.07
17	B_u	539	513	0.92
18	B_u	135	128	19.73

Atom	x (Å)	y (Å)
C1	-0.338	0.578
C2	0.338	-0.578
C3	0.338	1.843
C4	-0.338	-1.843
N5	0.863	2.875
N6	-0.863	-2.875
H7	-1.423	0.610
H8	1.423	-0.610

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3401	1.4341	2.4216	2.5917	3.4930	1.0856	2.1250
C2	1.3401		2.4216	1.4341	3.4930	2.5917	2.1250	1.0856
C3	1.4341	2.4216		3.7478	1.1577	4.8685	2.1501	2.6826
C4	2.4216	1.4341	3.7478		4.8685	1.1577	2.6826	2.1501
N5	2.5917	3.4930	1.1577	4.8685		6.0033	3.2183	3.5297
N6	3.4930	2.5917	4.8685	1.1577	6.0033		3.5297	3.2183
H7	1.0856	2.1250	2.1501	2.6826	3.2183	3.5297		3.0972
H8	2.1250	1.0856	2.6826	2.1501	3.5297	3.2183	3.0972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.554	C1	C2	H8	121.984
C1	C3	N5	178.845	C2	C1	C3	121.554
C2	C1	H7	121.984	C2	C4	N6	178.845
C3	C1	H7	116.463	C4	C2	H8	116.463

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: wB97X-D/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	0.386
2	C	0.386
3	C	-0.191
4	C	-0.191
5	N	-0.422
6	N	-0.422
7	H	0.227
8	H	0.227

	x	y	z
x	6.269	2.077	0.000
y	2.077	14.722	0.000
z	0.000	0.000	4.380

<r²>	203.540
(<r²>)^1/2	14.267

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)