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	hartrees
Energy at 0K	-261.542389
Energy at 298.15K	-261.543832
HF Energy	-261.542389
Nuclear repulsion energy	162.446596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3219	3057	0.00
2	A_g	2354	2235	0.00
3	A_g	1694	1608	0.00
4	A_g	1365	1296	0.00
5	A_g	1045	992	0.00
6	A_g	572	543	0.00
7	A_g	299	284	0.00
8	A_u	1005	954	77.02
9	A_u	665	631	0.82
10	A_u	140	133	11.41
11	B_g	935	888	0.00
12	B_g	472	448	0.00
13	B_u	3229	3066	6.75
14	B_u	2371	2252	1.24
15	B_u	1344	1276	4.92
16	B_u	1047	994	8.59
17	B_u	600	570	1.73
18	B_u	154	146	14.19

Atom	x (Å)	y (Å)
C1	-0.332	0.584
C2	0.332	-0.584
C3	0.332	1.831
C4	-0.332	-1.831
N5	0.867	2.866
N6	-0.867	-2.866
H7	-1.417	0.605
H8	1.417	-0.605

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3434	1.4139	2.4151	2.5786	3.4912	1.0850	2.1153
C2	1.3434		2.4151	1.4139	3.4912	2.5786	2.1153	1.0850
C3	1.4139	2.4151		3.7228	1.1647	4.8485	2.1368	2.6670
C4	2.4151	1.4139	3.7228		4.8485	1.1647	2.6670	2.1368
N5	2.5786	3.4912	1.1647	4.8485		5.9892	3.2141	3.5149
N6	3.4912	2.5786	4.8485	1.1647	5.9892		3.5149	3.2141
H7	1.0850	2.1153	2.1368	2.6670	3.2141	3.5149		3.0820
H8	2.1153	1.0850	2.6670	2.1368	3.5149	3.2141	3.0820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.279	C1	C2	H8	120.795
C1	C3	N5	179.243	C2	C1	C3	122.279
C2	C1	H7	120.795	C2	C4	N6	179.243
C3	C1	H7	116.925	C4	C2	H8	116.925

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: mPW1PW91/3-21G*

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	-0.156
2	C	-0.156
3	C	0.320
4	C	0.320
5	N	-0.469
6	N	-0.469
7	H	0.305
8	H	0.305

	x	y	z
x	4.946	1.889	0.000
y	1.889	12.757	0.000
z	0.000	0.000	2.366

<r²>	201.886
(<r²>)^1/2	14.209

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)