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	hartrees
Energy at 0K	-263.087510
Energy at 298.15K	-263.088630
HF Energy	-263.087510
Nuclear repulsion energy	161.586331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3188	3093	0.00
2	A_g	2331	2261	0.00
3	A_g	1674	1623	0.00
4	A_g	1304	1265	0.00
5	A_g	1024	993	0.00
6	A_g	538	521	0.00
7	A_g	256	249	0.00
8	A_u	973	943	41.94
9	A_u	559	542	2.04
10	A_u	127	123	14.12
11	B_g	860	834	0.00
12	B_g	388	377	0.00
13	B_u	3194	3098	6.03
14	B_u	2348	2278	2.37
15	B_u	1267	1229	1.64
16	B_u	1032	1001	10.03
17	B_u	537	521	0.96
18	B_u	136	132	15.98

Atom	x (Å)	y (Å)
C1	-0.335	0.586
C2	0.335	-0.586
C3	0.335	1.847
C4	-0.335	-1.847
N5	0.861	2.886
N6	-0.861	-2.886
H7	-1.428	0.609
H8	1.428	-0.609

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3496	1.4279	2.4328	2.5922	3.5112	1.0931	2.1294
C2	1.3496		2.4328	1.4279	3.5112	2.5922	2.1294	1.0931
C3	1.4279	2.4328		3.7541	1.1645	4.8814	2.1539	2.6881
C4	2.4328	1.4279	3.7541		4.8814	1.1645	2.6881	2.1539
N5	2.5922	3.5112	1.1645	4.8814		6.0228	3.2284	3.5402
N6	3.5112	2.5922	4.8814	1.1645	6.0228		3.5402	3.2284
H7	1.0931	2.1294	2.1539	2.6881	3.2284	3.5402		3.1043
H8	2.1294	1.0931	2.6881	2.1539	3.5402	3.2284	3.1043

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.275	C1	C2	H8	120.966
C1	C3	N5	178.902	C2	C1	C3	122.275
C2	C1	H7	120.966	C2	C4	N6	178.902
C3	C1	H7	116.759	C4	C2	H8	116.759

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B3LYPultrafine/cc-pVDZ

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	0.067
2	C	0.067
3	C	-0.054
4	C	-0.054
5	N	-0.073
6	N	-0.073
7	H	0.059
8	H	0.059

	x	y	z
x	5.771	1.952	0.000
y	1.952	13.929	0.000
z	0.000	0.000	3.321

<r²>	204.077
(<r²>)^1/2	14.286

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)