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	hartrees
Energy at 0K	-260.032938
Energy at 298.15K	-260.034618
HF Energy	-260.032938
Nuclear repulsion energy	163.913116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3375	3056	0.00
2	A_g	2591	2346	0.00
3	A_g	1847	1672	0.00
4	A_g	1475	1336	0.00
5	A_g	1107	1003	0.00
6	A_g	608	551	0.00
7	A_g	322	291	0.00
8	A_u	1121	1015	83.95
9	A_u	709	642	0.76
10	A_u	153	138	14.58
11	B_g	1060	960	0.00
12	B_g	502	455	0.00
13	B_u	3381	3062	8.02
14	B_u	2599	2354	9.68
15	B_u	1454	1317	3.12
16	B_u	1069	968	18.22
17	B_u	649	587	1.71
18	B_u	166	151	18.17

Atom	x (Å)	y (Å)
C1	-0.332	0.572
C2	0.332	-0.572
C3	0.332	1.831
C4	-0.332	-1.831
N5	0.853	2.844
N6	-0.853	-2.844
H7	-1.403	0.597
H8	1.403	-0.597

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3223	1.4231	2.4027	2.5627	3.4557	1.0720	2.0924
C2	1.3223		2.4027	1.4231	3.4557	2.5627	2.0924	1.0720
C3	1.4231	2.4027		3.7212	1.1396	4.8229	2.1289	2.6542
C4	2.4027	1.4231	3.7212		4.8229	1.1396	2.6542	2.1289
N5	2.5627	3.4557	1.1396	4.8229		5.9388	3.1842	3.4855
N6	3.4557	2.5627	4.8229	1.1396	5.9388		3.4855	3.1842
H7	1.0720	2.0924	2.1289	2.6542	3.1842	3.4855		3.0506
H8	2.0924	1.0720	2.6542	2.1289	3.4855	3.1842	3.0506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.090	C1	C2	H8	121.484
C1	C3	N5	179.421	C2	C1	C3	122.090
C2	C1	H7	121.484	C2	C4	N6	179.421
C3	C1	H7	116.426	C4	C2	H8	116.426

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: HF/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	-0.136
2	C	-0.136
3	C	0.291
4	C	0.291
5	N	-0.474
6	N	-0.474
7	H	0.319
8	H	0.319

	x	y	z
x	4.705	1.357	0.000
y	1.357	11.799	0.000
z	0.000	0.000	2.253

<r²>	200.311
(<r²>)^1/2	14.153

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: HF/3-21G

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)