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	hartrees
Energy at 0K	-263.171212
Energy at 298.15K	-263.172329
HF Energy	-263.171212
Nuclear repulsion energy	162.509866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3177	3076	0.00
2	A_g	2298	2225	0.00
3	A_g	1653	1601	0.00
4	A_g	1322	1281	0.00
5	A_g	1021	989	0.00
6	A_g	538	521	0.00
7	A_g	254	245	0.00
8	A_u	982	951	47.66
9	A_u	557	540	2.12
10	A_u	127	123	15.80
11	B_g	867	840	0.00
12	B_g	382	370	0.00
13	B_u	3184	3083	5.25
14	B_u	2317	2244	2.36
15	B_u	1287	1247	1.35
16	B_u	1024	991	7.32
17	B_u	538	521	0.81
18	B_u	135	130	18.19

Atom	x (Å)	y (Å)
C1	-0.333	0.583
C2	0.333	-0.583
C3	0.333	1.836
C4	-0.333	-1.836
N5	0.855	2.870
N6	-0.855	-2.870
H7	-1.417	0.608
H8	1.417	-0.608

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3440	1.4194	2.4197	2.5770	3.4927	1.0837	2.1174
C2	1.3440		2.4197	1.4194	3.4927	2.5770	2.1174	1.0837
C3	1.4194	2.4197		3.7327	1.1578	4.8542	2.1383	2.6738
C4	2.4197	1.4194	3.7327		4.8542	1.1578	2.6738	2.1383
N5	2.5770	3.4927	1.1578	4.8542		5.9895	3.2058	3.5234
N6	3.4927	2.5770	4.8542	1.1578	5.9895		3.5234	3.2058
H7	1.0837	2.1174	2.1383	2.6738	3.2058	3.5234		3.0837
H8	2.1174	1.0837	2.6738	2.1383	3.5234	3.2058	3.0837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.220	C1	C2	H8	121.059
C1	C3	N5	178.733	C2	C1	C3	122.220
C2	C1	H7	121.059	C2	C4	N6	178.733
C3	C1	H7	116.721	C4	C2	H8	116.721

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: TPSSh/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	-0.056
2	C	-0.056
3	C	-0.022
4	C	-0.022
5	N	-0.073
6	N	-0.073
7	H	0.151
8	H	0.151

	x	y	z
x	6.350	2.126	0.000
y	2.126	14.964	0.000
z	0.000	0.000	4.299

<r²>	202.402
(<r²>)^1/2	14.227

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)