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	hartrees
Energy at 0K	-262.870083
Energy at 298.15K	-262.871245
HF Energy	-262.870083
Nuclear repulsion energy	163.091701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3200	3078	0.00
2	A_g	2352	2262	0.00
3	A_g	1689	1624	0.00
4	A_g	1320	1270	0.00
5	A_g	1033	993	0.00
6	A_g	546	525	0.00
7	A_g	258	248	0.00
8	A_u	983	946	48.57
9	A_u	565	543	3.03
10	A_u	128	123	16.98
11	B_g	879	846	0.00
12	B_g	389	374	0.00
13	B_u	3207	3084	8.84
14	B_u	2369	2278	5.29
15	B_u	1286	1237	2.08
16	B_u	1038	999	7.74
17	B_u	549	528	0.72
18	B_u	136	131	20.04

Atom	x (Å)	y (Å)
C1	-0.333	0.580
C2	0.333	-0.580
C3	0.333	1.831
C4	-0.333	-1.831
N5	0.854	2.858
N6	-0.854	-2.858
H7	-1.416	0.603
H8	1.416	-0.603

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3373	1.4177	2.4106	2.5691	3.4769	1.0834	2.1119
C2	1.3373		2.4106	1.4177	3.4769	2.5691	2.1119	1.0834
C3	1.4177	2.4106		3.7220	1.1515	4.8369	2.1375	2.6641
C4	2.4106	1.4177	3.7220		4.8369	1.1515	2.6641	2.1375
N5	2.5691	3.4769	1.1515	4.8369		5.9657	3.1999	3.5065
N6	3.4769	2.5691	4.8369	1.1515	5.9657		3.5065	3.1999
H7	1.0834	2.1119	2.1375	2.6641	3.1999	3.5065		3.0789
H8	2.1119	1.0834	2.6641	2.1375	3.5065	3.1999	3.0789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.062	C1	C2	H8	121.133
C1	C3	N5	178.840	C2	C1	C3	122.062
C2	C1	H7	121.133	C2	C4	N6	178.840
C3	C1	H7	116.805	C4	C2	H8	116.805

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: HSEh1PBE/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	-0.058
2	C	-0.058
3	C	0.358
4	C	0.358
5	N	-0.552
6	N	-0.552
7	H	0.252
8	H	0.252

	x	y	z
x	6.887	2.003	0.000
y	2.003	15.226	0.000
z	0.000	0.000	5.241

<r²>	201.370
(<r²>)^1/2	14.191

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)