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	hartrees
Energy at 0K	-262.847848
Energy at 298.15K	-262.848871
HF Energy	-262.847848
Nuclear repulsion energy	161.818848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3103	3068	0.00
2	A_g	2229	2204	0.00
3	A_g	1606	1588	0.00
4	A_g	1274	1260	0.00
5	A_g	1002	990	0.00
6	A_g	527	521	0.00
7	A_g	247	244	0.00
8	A_u	937	927	45.63
9	A_u	541	534	2.30
10	A_u	121	120	15.58
11	B_g	836	827	0.00
12	B_g	369	365	0.00
13	B_u	3110	3076	6.13
14	B_u	2250	2225	1.40
15	B_u	1244	1230	1.64
16	B_u	1015	1004	6.04
17	B_u	526	520	0.54
18	B_u	131	129	18.08

Atom	x (Å)	y (Å)
C1	-0.333	0.588
C2	0.333	-0.588
C3	0.333	1.840
C4	-0.333	-1.840
N5	0.854	2.884
N6	-0.854	-2.884
H7	-1.424	0.612
H8	1.424	-0.612

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3524	1.4181	2.4289	2.5845	3.5116	1.0917	2.1286
C2	1.3524		2.4289	1.4181	3.5116	2.5845	2.1286	1.0917
C3	1.4181	2.4289		3.7406	1.1666	4.8715	2.1440	2.6847
C4	2.4289	1.4181	3.7406		4.8715	1.1666	2.6847	2.1440
N5	2.5845	3.5116	1.1666	4.8715		6.0161	3.2176	3.5429
N6	3.5116	2.5845	4.8715	1.1666	6.0161		3.5429	3.2176
H7	1.0917	2.1286	2.1440	2.6847	3.2176	3.5429		3.1011
H8	2.1286	1.0917	2.6847	2.1440	3.5429	3.2176	3.1011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.480	C1	C2	H8	120.764
C1	C3	N5	178.514	C2	C1	C3	122.480
C2	C1	H7	120.764	C2	C4	N6	178.514
C3	C1	H7	116.756	C4	C2	H8	116.756

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: PBEPBEultrafine/aug-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	-0.091
2	C	-0.091
3	C	0.350
4	C	0.350
5	N	-0.506
6	N	-0.506
7	H	0.246
8	H	0.246

	x	y	z
x	7.223	2.332	0.000
y	2.332	16.478	0.000
z	0.000	0.000	5.416

<r²>	204.145
(<r²>)^1/2	14.288

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)