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	hartrees
Energy at 0K	-261.584251
Energy at 298.15K	-261.585673
HF Energy	-261.584251
Nuclear repulsion energy	164.089353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3357	3056	0.00
2	A_g	2590	2357	0.00
3	A_g	1839	1674	0.00
4	A_g	1434	1305	0.00
5	A_g	1090	992	0.00
6	A_g	578	526	0.00
7	A_g	284	258	0.00
8	A_u	1092	994	57.93
9	A_u	616	560	4.34
10	A_u	141	128	20.01
11	B_g	981	893	0.00
12	B_g	427	389	0.00
13	B_u	3360	3058	8.47
14	B_u	2596	2362	25.94
15	B_u	1396	1270	1.93
16	B_u	1056	961	13.72
17	B_u	595	542	1.49
18	B_u	150	136	23.87

Atom	x (Å)	y (Å)
C1	-0.336	0.567
C2	0.336	-0.567
C3	0.336	1.838
C4	-0.336	-1.838
N5	0.846	2.843
N6	-0.846	-2.843
H7	-1.407	0.592
H8	1.407	-0.592

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3182	1.4370	2.4047	2.5642	3.4479	1.0717	2.0936
C2	1.3182		2.4047	1.4370	3.4479	2.5642	2.0936	1.0717
C3	1.4370	2.4047		3.7359	1.1273	4.8272	2.1421	2.6557
C4	2.4047	1.4370	3.7359		4.8272	1.1273	2.6557	2.1421
N5	2.5642	3.4479	1.1273	4.8272		5.9320	3.1845	3.4807
N6	3.4479	2.5642	4.8272	1.1273	5.9320		3.4807	3.1845
H7	1.0717	2.0936	2.1421	2.6557	3.1845	3.4807		3.0537
H8	2.0936	1.0717	2.6557	2.1421	3.4807	3.1845	3.0537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.501	C1	C2	H8	121.986
C1	C3	N5	179.043	C2	C1	C3	121.501
C2	C1	H7	121.986	C2	C4	N6	179.043
C3	C1	H7	116.513	C4	C2	H8	116.513

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: HF/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	-0.104
2	C	-0.104
3	C	-0.027
4	C	-0.027
5	N	-0.082
6	N	-0.082
7	H	0.213
8	H	0.213

	x	y	z
x	5.930	1.380	0.000
y	1.380	12.990	0.000
z	0.000	0.000	4.207

<r²>	200.439
(<r²>)^1/2	14.158

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: HF/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)