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	hartrees
Energy at 0K	-263.097670
Energy at 298.15K	-263.098701
HF Energy	-263.097670
Nuclear repulsion energy	161.457142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3098	3090	0.00
2	A_g	2223	2218	0.00
3	A_g	1593	1589	0.00
4	A_g	1290	1287	0.00
5	A_g	999	997	0.00
6	A_g	524	523	0.00
7	A_g	251	250	0.00
8	A_u	943	941	49.47
9	A_u	541	540	1.87
10	A_u	122	121	15.21
11	B_g	839	837	0.00
12	B_g	371	370	0.00
13	B_u	3107	3099	3.75
14	B_u	2244	2238	1.45
15	B_u	1267	1263	1.41
16	B_u	1002	999	7.24
17	B_u	528	526	0.92
18	B_u	134	134	16.99

Atom	x (Å)	y (Å)
C1	-0.333	0.590
C2	0.333	-0.590
C3	0.333	1.848
C4	-0.333	-1.848
N5	0.851	2.894
N6	-0.851	-2.894
H7	-1.423	0.616
H8	1.423	-0.616

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3554	1.4230	2.4387	2.5900	3.5227	1.0906	2.1305
C2	1.3554		2.4387	1.4230	3.5227	2.5900	2.1305	1.0906
C3	1.4230	2.4387		3.7560	1.1672	4.8878	2.1448	2.6950
C4	2.4387	1.4230	3.7560		4.8878	1.1672	2.6950	2.1448
N5	2.5900	3.5227	1.1672	4.8878		6.0330	3.2188	3.5564
N6	3.5227	2.5900	4.8878	1.1672	6.0330		3.5564	3.2188
H7	1.0906	2.1305	2.1448	2.6950	3.2188	3.5564		3.1015
H8	2.1305	1.0906	2.6950	2.1448	3.5564	3.2188	3.1015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.721	C1	C2	H8	120.763
C1	C3	N5	178.510	C2	C1	C3	122.721
C2	C1	H7	120.763	C2	C4	N6	178.510
C3	C1	H7	116.516	C4	C2	H8	116.516

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: BLYP/TZVP

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	-0.175
2	C	-0.175
3	C	0.040
4	C	0.040
5	N	-0.059
6	N	-0.059
7	H	0.194
8	H	0.194

	x	y	z
x	6.417	2.435	0.000
y	2.435	15.930	0.000
z	0.000	0.000	4.303

<r²>	205.424
(<r²>)^1/2	14.333

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: BLYP/TZVP

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)