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	hartrees
Energy at 0K	-261.397281
Energy at 298.15K	-261.398760
HF Energy	-261.397281
Nuclear repulsion energy	162.263061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3422	3079	0.00
2	A_g	2527	2274	0.00
3	A_g	1841	1657	0.00
4	A_g	1453	1308	0.00
5	A_g	1106	995	0.00
6	A_g	587	528	0.00
7	A_g	297	268	0.00
8	A_u	1111	1000	73.91
9	A_u	632	569	0.53
10	A_u	146	131	16.43
11	B_g	1026	924	0.00
12	B_g	443	399	0.00
13	B_u	3425	3082	7.30
14	B_u	2533	2280	37.55
15	B_u	1434	1291	2.96
16	B_u	1081	972	28.71
17	B_u	611	549	1.88
18	B_u	156	141	20.11

Atom	x (Å)	y (Å)
C1	-0.335	0.578
C2	0.335	-0.578
C3	0.335	1.850
C4	-0.335	-1.850
N5	0.851	2.881
N6	-0.851	-2.881
H7	-1.406	0.605
H8	1.406	-0.605

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3357	1.4376	2.4278	2.5900	3.4967	1.0717	2.1049
C2	1.3357		2.4278	1.4376	3.4967	2.5900	2.1049	1.0717
C3	1.4376	2.4278		3.7600	1.1525	4.8768	2.1403	2.6786
C4	2.4278	1.4376	3.7600		4.8768	1.1525	2.6786	2.1403
N5	2.5900	3.4967	1.1525	4.8768		6.0072	3.2048	3.5298
N6	3.4967	2.5900	4.8768	1.1525	6.0072		3.5298	3.2048
H7	1.0717	2.1049	2.1403	2.6786	3.2048	3.5298		3.0618
H8	2.1049	1.0717	2.6786	2.1403	3.5298	3.2048	3.0618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.138	C1	C2	H8	121.553
C1	C3	N5	178.810	C2	C1	C3	122.138
C2	C1	H7	121.553	C2	C4	N6	178.810
C3	C1	H7	116.309	C4	C2	H8	116.309

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: HF/LANL2DZ

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	-0.120
2	C	-0.120
3	C	-0.097
4	C	-0.097
5	N	-0.037
6	N	-0.037
7	H	0.254
8	H	0.254

	x	y	z
x	5.292	1.497	0.000
y	1.497	13.254	0.000
z	0.000	0.000	3.029

<r²>	205.010
(<r²>)^1/2	14.318

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)