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	hartrees
Energy at 0K	-261.586869
Energy at 298.15K	-261.588295
HF Energy	-261.586869
Nuclear repulsion energy	164.109848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3358	3057	0.00
2	A_g	2587	2355	0.00
3	A_g	1837	1673	0.00
4	A_g	1433	1305	0.00
5	A_g	1090	993	0.00
6	A_g	579	527	0.00
7	A_g	285	260	0.00
8	A_u	1088	991	55.11
9	A_u	615	560	4.74
10	A_u	141	128	20.45
11	B_g	978	891	0.00
12	B_g	427	389	0.00
13	B_u	3360	3059	9.01
14	B_u	2592	2360	30.49
15	B_u	1396	1271	1.87
16	B_u	1056	961	14.39
17	B_u	597	543	1.69
18	B_u	150	137	24.71

Atom	x (Å)	y (Å)
C1	-0.336	0.567
C2	0.336	-0.567
C3	0.336	1.837
C4	-0.336	-1.837
N5	0.846	2.842
N6	-0.846	-2.842
H7	-1.407	0.592
H8	1.407	-0.592

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3181	1.4372	2.4043	2.5640	3.4471	1.0716	2.0938
C2	1.3181		2.4043	1.4372	3.4471	2.5640	2.0938	1.0716
C3	1.4372	2.4043		3.7356	1.1269	4.8266	2.1422	2.6555
C4	2.4043	1.4372	3.7356		4.8266	1.1269	2.6555	2.1422
N5	2.5640	3.4471	1.1269	4.8266		5.9310	3.1842	3.4803
N6	3.4471	2.5640	4.8266	1.1269	5.9310		3.4803	3.1842
H7	1.0716	2.0938	2.1422	2.6555	3.1842	3.4803		3.0540
H8	2.0938	1.0716	2.6555	2.1422	3.4803	3.1842	3.0540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.461	C1	C2	H8	122.022
C1	C3	N5	179.025	C2	C1	C3	121.461
C2	C1	H7	122.022	C2	C4	N6	179.025
C3	C1	H7	116.516	C4	C2	H8	116.516

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: HF/aug-cc-pVTZ

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	-0.068
2	C	-0.068
3	C	0.284
4	C	0.284
5	N	-0.584
6	N	-0.584
7	H	0.368
8	H	0.368

	x	y	z
x	6.472	1.362	0.000
y	1.362	13.543	0.000
z	0.000	0.000	5.114

<r²>	200.534
(<r²>)^1/2	14.161

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)