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	hartrees
Energy at 0K	-262.979273
Energy at 298.15K	-262.980440
HF Energy	-262.979273
Nuclear repulsion energy	162.884826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3223	3087	0.00
2	A_g	2371	2271	0.00
3	A_g	1699	1627	0.00
4	A_g	1319	1263	0.00
5	A_g	1028	985	0.00
6	A_g	546	523	0.00
7	A_g	258	247	0.00
8	A_u	992	950	40.77
9	A_u	577	553	4.07
10	A_u	131	125	16.58
11	B_g	881	844	0.00
12	B_g	401	384	0.00
13	B_u	3228	3092	6.99
14	B_u	2387	2286	3.14
15	B_u	1280	1226	2.02
16	B_u	1040	996	7.52
17	B_u	546	523	0.73
18	B_u	135	129	18.86

Atom	x (Å)	y (Å)
C1	-0.333	0.580
C2	0.333	-0.580
C3	0.333	1.833
C4	-0.333	-1.833
N5	0.857	2.862
N6	-0.857	-2.862
H7	-1.416	0.603
H8	1.416	-0.603

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3375	1.4187	2.4125	2.5733	3.4811	1.0829	2.1113
C2	1.3375		2.4125	1.4187	3.4811	2.5733	2.1113	1.0829
C3	1.4187	2.4125		3.7252	1.1547	4.8426	2.1377	2.6654
C4	2.4125	1.4187	3.7252		4.8426	1.1547	2.6654	2.1377
N5	2.5733	3.4811	1.1547	4.8426		5.9742	3.2040	3.5094
N6	3.4811	2.5733	4.8426	1.1547	5.9742		3.5094	3.2040
H7	1.0829	2.1113	2.1377	2.6654	3.2040	3.5094		3.0775
H8	2.1113	1.0829	2.6654	2.1377	3.5094	3.2040	3.0775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.132	C1	C2	H8	121.095
C1	C3	N5	178.987	C2	C1	C3	122.132
C2	C1	H7	121.095	C2	C4	N6	178.987
C3	C1	H7	116.774	C4	C2	H8	116.774

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B1B95/6-31G(2df,p)

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	-0.191
2	C	-0.191
3	C	0.304
4	C	0.304
5	N	-0.305
6	N	-0.305
7	H	0.192
8	H	0.192

	x	y	z
x	5.838	1.967	0.000
y	1.967	13.835	0.000
z	0.000	0.000	3.673

<r²>	201.041
(<r²>)^1/2	14.179

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)