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	hartrees
Energy at 0K	-263.100573
Energy at 298.15K	-263.101607
HF Energy	-263.100573
Nuclear repulsion energy	161.600433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3096	3086	0.00
2	A_g	2219	2212	0.00
3	A_g	1593	1588	0.00
4	A_g	1289	1286	0.00
5	A_g	998	995	0.00
6	A_g	523	521	0.00
7	A_g	250	249	0.00
8	A_u	947	944	45.19
9	A_u	539	537	2.07
10	A_u	123	122	15.21
11	B_g	843	841	0.00
12	B_g	371	369	0.00
13	B_u	3105	3095	3.48
14	B_u	2239	2233	0.74
15	B_u	1265	1261	1.41
16	B_u	1000	997	6.28
17	B_u	527	525	0.67
18	B_u	134	133	17.22

Atom	x (Å)	y (Å)
C1	-0.332	0.590
C2	0.332	-0.590
C3	0.332	1.848
C4	-0.332	-1.848
N5	0.847	2.893
N6	-0.847	-2.893
H7	-1.421	0.614
H8	1.421	-0.614

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3539	1.4221	2.4375	2.5876	3.5212	1.0891	2.1266
C2	1.3539		2.4375	1.4221	3.5212	2.5876	2.1266	1.0891
C3	1.4221	2.4375		3.7542	1.1658	4.8852	2.1430	2.6919
C4	2.4375	1.4221	3.7542		4.8852	1.1658	2.6919	2.1430
N5	2.5876	3.5212	1.1658	4.8852		6.0295	3.2150	3.5544
N6	3.5212	2.5876	4.8852	1.1658	6.0295		3.5544	3.2150
H7	1.0891	2.1266	2.1430	2.6919	3.2150	3.5544		3.0958
H8	2.1266	1.0891	2.6919	2.1430	3.5544	3.2150	3.0958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.801	C1	C2	H8	120.653
C1	C3	N5	178.383	C2	C1	C3	122.801
C2	C1	H7	120.653	C2	C4	N6	178.383
C3	C1	H7	116.546	C4	C2	H8	116.546

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: BLYP/cc-pVTZ

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	-0.049
2	C	-0.049
3	C	-0.066
4	C	-0.066
5	N	-0.036
6	N	-0.036
7	H	0.150
8	H	0.150

	x	y	z
x	6.508	2.236	0.000
y	2.236	15.596	0.000
z	0.000	0.000	4.354

<r²>	204.942
(<r²>)^1/2	14.316

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)