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	hartrees
Energy at 0K	-261.305420
Energy at 298.15K	-261.306870
HF Energy	-261.305420
Nuclear repulsion energy	162.360353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3213	3086	0.00
2	A_g	2352	2259	0.00
3	A_g	1693	1626	0.00
4	A_g	1361	1307	0.00
5	A_g	1044	1003	0.00
6	A_g	572	549	0.00
7	A_g	299	287	0.00
8	A_u	1003	963	77.17
9	A_u	664	638	0.81
10	A_u	140	134	11.26
11	B_g	933	897	0.00
12	B_g	471	452	0.00
13	B_u	3222	3095	7.07
14	B_u	2369	2276	1.18
15	B_u	1339	1286	5.05
16	B_u	1047	1006	8.37
17	B_u	599	576	1.75
18	B_u	153	147	14.06

Atom	x (Å)	y (Å)
C1	-0.333	0.584
C2	0.333	-0.584
C3	0.333	1.832
C4	-0.333	-1.832
N5	0.868	2.868
N6	-0.868	-2.868
H7	-1.419	0.605
H8	1.419	-0.605

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3441	1.4142	2.4159	2.5798	3.4927	1.0864	2.1168
C2	1.3441		2.4159	1.4142	3.4927	2.5798	2.1168	1.0864
C3	1.4142	2.4159		3.7237	1.1657	4.8503	2.1386	2.6678
C4	2.4159	1.4142	3.7237		4.8503	1.1657	2.6678	2.1386
N5	2.5798	3.4927	1.1657	4.8503		5.9919	3.2168	3.5158
N6	3.4927	2.5798	4.8503	1.1657	5.9919		3.5158	3.2168
H7	1.0864	2.1168	2.1386	2.6678	3.2168	3.5158		3.0847
H8	2.1168	1.0864	2.6678	2.1386	3.5158	3.2168	3.0847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.270	C1	C2	H8	120.765
C1	C3	N5	179.257	C2	C1	C3	122.270
C2	C1	H7	120.765	C2	C4	N6	179.257
C3	C1	H7	116.965	C4	C2	H8	116.965

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: PBE1PBE/3-21G

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	-0.158
2	C	-0.158
3	C	0.322
4	C	0.322
5	N	-0.469
6	N	-0.469
7	H	0.305
8	H	0.305

	x	y	z
x	4.963	1.898	0.000
y	1.898	12.776	0.000
z	0.000	0.000	2.369

<r²>	202.054
(<r²>)^1/2	14.215

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: PBE1PBE/3-21G

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)