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	hartrees
Energy at 0K	-42.443276
Energy at 298.15K	-42.444630
HF Energy	-42.443276
Nuclear repulsion energy	79.531099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3393	3065	0.00
2	A_g	2556	2309	0.00
3	A_g	1820	1645	0.00
4	A_g	1424	1286	0.00
5	A_g	1083	978	0.00
6	A_g	570	515	0.00
7	A_g	280	253	0.00
8	A_u	1082	978	64.57
9	A_u	605	547	2.97
10	A_u	139	125	18.78
11	B_g	953	861	0.00
12	B_g	421	380	0.00
13	B_u	3394	3066	5.15
14	B_u	2562	2314	30.41
15	B_u	1386	1252	1.15
16	B_u	1046	945	18.23
17	B_u	585	529	0.99
18	B_u	148	134	22.55

Atom	x (Å)	y (Å)
C1	-0.341	0.570
C2	0.341	-0.570
C3	0.341	1.852
C4	-0.341	-1.852
N5	0.860	2.864
N6	-0.860	-2.864
H7	-1.416	0.598
H8	1.416	-0.598

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3287	1.4519	2.4216	2.5894	3.4729	1.0754	2.1103
C2	1.3287		2.4216	1.4519	3.4729	2.5894	2.1103	1.0754
C3	1.4519	2.4216		3.7655	1.1376	4.8660	2.1585	2.6753
C4	2.4216	1.4519	3.7655		4.8660	1.1376	2.6753	2.1585
N5	2.5894	3.4729	1.1376	4.8660		5.9804	3.2117	3.5064
N6	3.4729	2.5894	4.8660	1.1376	5.9804		3.5064	3.2117
H7	1.0754	2.1103	2.1585	2.6753	3.2117	3.5064		3.0747
H8	2.1103	1.0754	2.6753	2.1585	3.5064	3.2117	3.0747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.068	C1	C2	H8	122.404
C1	C3	N5	179.122	C2	C1	C3	121.068
C2	C1	H7	122.404	C2	C4	N6	179.122
C3	C1	H7	116.528	C4	C2	H8	116.528

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: HF/CEP-121G*

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	-0.147
2	C	-0.147
3	C	-0.097
4	C	-0.097
5	N	-0.043
6	N	-0.043
7	H	0.288
8	H	0.288

	x	y	z
x	5.704	1.428	0.000
y	1.428	12.926	0.000
z	0.000	0.000	3.758

<r²>	151.566
(<r²>)^1/2	12.311

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)