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	hartrees
Energy at 0K	-263.085104
Energy at 298.15K	-263.086269
HF Energy	-263.085104
Nuclear repulsion energy	163.153251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3207	3072	0.00
2	A_g	2357	2258	0.00
3	A_g	1692	1621	0.00
4	A_g	1324	1269	0.00
5	A_g	1034	990	0.00
6	A_g	546	523	0.00
7	A_g	259	248	0.00
8	A_u	985	944	48.37
9	A_u	565	541	3.04
10	A_u	128	123	17.07
11	B_g	880	843	0.00
12	B_g	388	372	0.00
13	B_u	3213	3078	8.81
14	B_u	2373	2273	5.55
15	B_u	1290	1235	2.00
16	B_u	1037	994	7.91
17	B_u	549	526	0.75
18	B_u	137	131	20.10

Atom	x (Å)	y (Å)
C1	-0.333	0.579
C2	0.333	-0.579
C3	0.333	1.831
C4	-0.333	-1.831
N5	0.854	2.857
N6	-0.854	-2.857
H7	-1.415	0.603
H8	1.415	-0.603

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3363	1.4182	2.4099	2.5687	3.4753	1.0821	2.1106
C2	1.3363		2.4099	1.4182	3.4753	2.5687	2.1106	1.0821
C3	1.4182	2.4099		3.7218	1.1506	4.8358	2.1365	2.6635
C4	2.4099	1.4182	3.7218		4.8358	1.1506	2.6635	2.1365
N5	2.5687	3.4753	1.1506	4.8358		5.9638	3.1981	3.5054
N6	3.4753	2.5687	4.8358	1.1506	5.9638		3.5054	3.1981
H7	1.0821	2.1106	2.1365	2.6635	3.1981	3.5054		3.0766
H8	2.1106	1.0821	2.6635	2.1365	3.5054	3.1981	3.0766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.039	C1	C2	H8	121.194
C1	C3	N5	178.846	C2	C1	C3	122.039
C2	C1	H7	121.194	C2	C4	N6	178.846
C3	C1	H7	116.766	C4	C2	H8	116.766

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: mPW1PW91/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	-0.061
2	C	-0.061
3	C	0.464
4	C	0.464
5	N	-0.627
6	N	-0.627
7	H	0.224
8	H	0.224

	x	y	z
x	6.852	1.984	0.000
y	1.984	15.138	0.000
z	0.000	0.000	5.217

<r²>	201.219
(<r²>)^1/2	14.185

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)