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	hartrees
Energy at 0K	-262.976209
Energy at 298.15K	-262.977334
HF Energy	-262.976209
Nuclear repulsion energy	161.789535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3204	3092	0.00
2	A_g	2341	2259	0.00
3	A_g	1685	1626	0.00
4	A_g	1300	1255	0.00
5	A_g	1028	992	0.00
6	A_g	541	522	0.00
7	A_g	257	248	0.00
8	A_u	970	936	46.82
9	A_u	562	542	2.29
10	A_u	127	123	14.21
11	B_g	858	828	0.00
12	B_g	389	375	0.00
13	B_u	3209	3097	7.37
14	B_u	2358	2275	3.19
15	B_u	1262	1217	1.94
16	B_u	1042	1005	9.79
17	B_u	538	520	0.82
18	B_u	136	131	16.19

Atom	x (Å)	y (Å)
C1	-0.335	0.585
C2	0.335	-0.585
C3	0.335	1.842
C4	-0.335	-1.842
N5	0.862	2.881
N6	-0.862	-2.881
H7	-1.428	0.609
H8	1.428	-0.609

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3482	1.4245	2.4273	2.5889	3.5056	1.0931	2.1290
C2	1.3482		2.4273	1.4245	3.5056	2.5889	2.1290	1.0931
C3	1.4245	2.4273		3.7449	1.1645	4.8722	2.1511	2.6839
C4	2.4273	1.4245	3.7449		4.8722	1.1645	2.6839	2.1511
N5	2.5889	3.5056	1.1645	4.8722		6.0138	3.2252	3.5354
N6	3.5056	2.5889	4.8722	1.1645	6.0138		3.5354	3.2252
H7	1.0931	2.1290	2.1511	2.6839	3.2252	3.5354		3.1044
H8	2.1290	1.0931	2.6839	2.1511	3.5354	3.2252	3.1044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.170	C1	C2	H8	121.047
C1	C3	N5	178.865	C2	C1	C3	122.170
C2	C1	H7	121.047	C2	C4	N6	178.865
C3	C1	H7	116.783	C4	C2	H8	116.783

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B3PW91/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	0.032
2	C	0.032
3	C	-0.012
4	C	-0.012
5	N	-0.109
6	N	-0.109
7	H	0.089
8	H	0.089

	x	y	z
x	5.765	1.987	0.000
y	1.987	13.967	0.000
z	0.000	0.000	3.339

<r²>	203.402
(<r²>)^1/2	14.262

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)