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	hartrees
Energy at 0K	-263.161917
Energy at 298.15K	-263.163066
HF Energy	-263.161917
Nuclear repulsion energy	162.679567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3182	3065	0.00
2	A_g	2336	2251	0.00
3	A_g	1669	1608	0.00
4	A_g	1328	1280	0.00
5	A_g	1028	991	0.00
6	A_g	542	522	0.00
7	A_g	260	251	0.00
8	A_u	980	945	52.90
9	A_u	562	541	2.27
10	A_u	127	122	16.37
11	B_g	876	844	0.00
12	B_g	385	371	0.00
13	B_u	3189	3072	6.34
14	B_u	2353	2267	4.53
15	B_u	1300	1252	1.80
16	B_u	1026	989	8.76
17	B_u	547	527	0.87
18	B_u	139	134	18.58

Atom	x (Å)	y (Å)
C1	-0.333	0.582
C2	0.333	-0.582
C3	0.333	1.838
C4	-0.333	-1.838
N5	0.853	2.868
N6	-0.853	-2.868
H7	-1.416	0.608
H8	1.416	-0.608

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3410	1.4210	2.4199	2.5748	3.4888	1.0838	2.1152
C2	1.3410		2.4199	1.4210	3.4888	2.5748	2.1152	1.0838
C3	1.4210	2.4199		3.7353	1.1539	4.8525	2.1381	2.6747
C4	2.4199	1.4210	3.7353		4.8525	1.1539	2.6747	2.1381
N5	2.5748	3.4888	1.1539	4.8525		5.9837	3.2026	3.5206
N6	3.4888	2.5748	4.8525	1.1539	5.9837		3.5206	3.2026
H7	1.0838	2.1152	2.1381	2.6747	3.2026	3.5206		3.0821
H8	2.1152	1.0838	2.6747	2.1381	3.5206	3.2026	3.0821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.333	C1	C2	H8	121.097
C1	C3	N5	178.887	C2	C1	C3	122.333
C2	C1	H7	121.097	C2	C4	N6	178.887
C3	C1	H7	116.570	C4	C2	H8	116.570

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B3LYPultrafine/TZVP

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	-0.173
2	C	-0.173
3	C	0.042
4	C	0.042
5	N	-0.070
6	N	-0.070
7	H	0.202
8	H	0.202

	x	y	z
x	6.178	2.163	0.000
y	2.163	14.889	0.000
z	0.000	0.000	4.199

<r²>	202.656
(<r²>)^1/2	14.236

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)