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	hartrees
Energy at 0K	-262.916490
Energy at 298.15K	-262.917585
HF Energy	-262.624457
Nuclear repulsion energy	162.336012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3214	3068	0.00
2	A_g	2271	2167	0.00
3	A_g	1668	1592	0.00
4	A_g	1337	1276	0.00
5	A_g	1031	984	0.00
6	A_g	538	513	0.00
7	A_g	254	243	0.00
8	A_u	982	937	52.76
9	A_u	542	517	2.05
10	A_u	124	119	15.79
11	B_g	864	825	0.00
12	B_g	373	356	0.00
13	B_u	3221	3074	6.82
14	B_u	2286	2182	0.14
15	B_u	1307	1248	1.33
16	B_u	1023	976	7.39
17	B_u	538	513	1.08
18	B_u	136	130	18.10

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	0.866	2.869
N6	-0.866	-2.869
H7	-1.417	0.603
H8	1.417	-0.603

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3418	1.4231	2.4174	2.5840	3.4905	1.0822	2.1153
C2	1.3418		2.4174	1.4231	3.4905	2.5840	2.1153	1.0822
C3	1.4231	2.4174		3.7333	1.1610	4.8561	2.1428	2.6688
C4	2.4174	1.4231	3.7333		4.8561	1.1610	2.6688	2.1428
N5	2.5840	3.4905	1.1610	4.8561		5.9934	3.2164	3.5158
N6	3.4905	2.5840	4.8561	1.1610	5.9934		3.5158	3.2164
H7	1.0822	2.1153	2.1428	2.6688	3.2164	3.5158		3.0807
H8	2.1153	1.0822	2.6688	2.1428	3.5158	3.2164	3.0807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.901	C1	C2	H8	121.165
C1	C3	N5	179.079	C2	C1	C3	121.901
C2	C1	H7	121.165	C2	C4	N6	179.079
C3	C1	H7	116.934	C4	C2	H8	116.934

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B2PLYP/TZVP

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	-0.160
2	C	-0.160
3	C	0.015
4	C	0.015
5	N	-0.048
6	N	-0.048
7	H	0.194
8	H	0.194

	x	y	z
x	6.124	2.045	0.000
y	2.045	14.185	0.000
z	0.000	0.000	4.182

<r²>	203.060
(<r²>)^1/2	14.250

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B2PLYP/TZVP

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)