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	hartrees
Energy at 0K	-262.991259
Energy at 298.15K	-262.992304
HF Energy	-262.991259
Nuclear repulsion energy	162.101400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3126	3078	0.00
2	A_g	2236	2202	0.00
3	A_g	1612	1587	0.00
4	A_g	1292	1272	0.00
5	A_g	1006	991	0.00
6	A_g	530	522	0.00
7	A_g	249	245	0.00
8	A_u	946	932	44.55
9	A_u	542	533	2.41
10	A_u	121	120	15.92
11	B_g	839	826	0.00
12	B_g	371	365	0.00
13	B_u	3134	3086	4.06
14	B_u	2257	2222	1.82
15	B_u	1264	1245	1.33
16	B_u	1012	997	6.24
17	B_u	531	523	0.67
18	B_u	133	131	18.50

Atom	x (Å)	y (Å)
C1	-0.333	0.587
C2	0.333	-0.587
C3	0.333	1.839
C4	-0.333	-1.839
N5	0.859	2.877
N6	-0.859	-2.877
H7	-1.420	0.611
H8	1.420	-0.611

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3500	1.4184	2.4258	2.5814	3.5033	1.0868	2.1235
C2	1.3500		2.4258	1.4184	3.5033	2.5814	2.1235	1.0868
C3	1.4184	2.4258		3.7378	1.1631	4.8639	2.1404	2.6801
C4	2.4258	1.4184	3.7378		4.8639	1.1631	2.6801	2.1404
N5	2.5814	3.5033	1.1631	4.8639		6.0042	3.2131	3.5327
N6	3.5033	2.5814	4.8639	1.1631	6.0042		3.5327	3.2131
H7	1.0868	2.1235	2.1404	2.6801	3.2131	3.5327		3.0916
H8	2.1235	1.0868	2.6801	2.1404	3.5327	3.2131	3.0916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.370	C1	C2	H8	120.868
C1	C3	N5	178.805	C2	C1	C3	122.370
C2	C1	H7	120.868	C2	C4	N6	178.805
C3	C1	H7	116.762	C4	C2	H8	116.762

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B97D3/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	-0.004
2	C	-0.004
3	C	0.488
4	C	0.488
5	N	-0.610
6	N	-0.610
7	H	0.126
8	H	0.126

	x	y	z
x	7.181	2.307	0.000
y	2.307	16.353	0.000
z	0.000	0.000	5.398

<r²>	203.465
(<r²>)^1/2	14.264

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)