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	hartrees
Energy at 0K	-262.788176
Energy at 298.15K	-262.789157
HF Energy	-262.788176
Nuclear repulsion energy	160.778203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3120	3101	0.00
2	A_g	2222	2209	0.00
3	A_g	1610	1600	0.00
4	A_g	1265	1257	0.00
5	A_g	1000	994	0.00
6	A_g	521	518	0.00
7	A_g	243	242	0.00
8	A_u	928	922	45.87
9	A_u	532	529	1.69
10	A_u	120	119	15.22
11	B_g	827	822	0.00
12	B_g	360	357	0.00
13	B_u	3127	3107	6.18
14	B_u	2244	2230	1.43
15	B_u	1233	1225	1.49
16	B_u	1020	1013	6.48
17	B_u	517	514	0.70
18	B_u	130	129	17.47

Atom	x (Å)	y (Å)
C1	-0.335	0.592
C2	0.335	-0.592
C3	0.335	1.849
C4	-0.335	-1.849
N5	0.861	2.902
N6	-0.861	-2.902
H7	-1.434	0.617
H8	1.434	-0.617

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3609	1.4246	2.4409	2.6015	3.5336	1.0991	2.1431
C2	1.3609		2.4409	1.4246	3.5336	2.6015	2.1431	1.0991
C3	1.4246	2.4409		3.7580	1.1772	4.8993	2.1562	2.6995
C4	2.4409	1.4246	3.7580		4.8993	1.1772	2.6995	2.1562
N5	2.6015	3.5336	1.1772	4.8993		6.0544	3.2387	3.5657
N6	3.5336	2.6015	4.8993	1.1772	6.0544		3.5657	3.2387
H7	1.0991	2.1431	2.1562	2.6995	3.2387	3.5657		3.1225
H8	2.1431	1.0991	2.6995	2.1562	3.5657	3.2387	3.1225

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.378	C1	C2	H8	120.827
C1	C3	N5	178.408	C2	C1	C3	122.378
C2	C1	H7	120.827	C2	C4	N6	178.408
C3	C1	H7	116.795	C4	C2	H8	116.795

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	1.269
2	C	1.269
3	C	-0.466
4	C	-0.466
5	N	-0.194
6	N	-0.194
7	H	-0.610
8	H	-0.610

	x	y	z
x	7.244	2.423	0.000
y	2.423	16.752	0.000
z	0.000	0.000	5.381

<r²>	206.369
(<r²>)^1/2	14.366

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)