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	hartrees
Energy at 0K	-36.850190
Energy at 298.15K	-36.852144
Nuclear repulsion energy	61.983305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3220	2938	0.67
2	A₁	2506	2286	2.27
3	A₁	1608	1467	20.92
4	A₁	962	878	17.69
5	A₁	631	576	0.45
6	A₁	166	151	11.63
7	A₂	1371	1251	0.00
8	A₂	420	384	0.00
9	B₁	3278	2991	0.04
10	B₁	1069	975	0.01
11	B₁	385	351	0.01
12	B₂	2508	2289	7.77
13	B₂	1496	1366	4.83
14	B₂	1057	964	35.53
15	B₂	419	382	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.846
C2	0.000	1.229	0.022
C3	0.000	-1.229	0.022
H4	0.875	0.000	1.484
H5	-0.875	0.000	1.484
N6	0.000	2.203	-0.594
N7	0.000	-2.203	-0.594

	C1	C2	C3	H4	H5	N6	N7
C1		1.4789	1.4789	1.0831	1.0831	2.6311	2.6311
C2	1.4789		2.4571	2.1004	2.1004	1.1524	3.4859
C3	1.4789	2.4571		2.1004	2.1004	3.4859	1.1524
H4	1.0831	2.1004	2.1004		1.7496	3.1518	3.1518
H5	1.0831	2.1004	2.1004	1.7496		3.1518	3.1518
N6	2.6311	1.1524	3.4859	3.1518	3.1518		4.4051
N7	2.6311	3.4859	1.1524	3.1518	3.1518	4.4051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.475	C1	C3	N7	178.475
C2	C1	C3	112.337	C2	C1	H4	109.162
C2	C1	H5	109.162	C3	C1	H4	109.162
C3	C1	H5	109.162	H4	C1	H5	107.748

All results from a given calculation for C₃H₂N₂ (Malononitrile)

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	-0.277
2	C	-0.286
3	C	-0.286
4	H	0.241
5	H	0.241
6	N	0.184
7	N	0.184

	x	y	z	Total
	0.000	0.000	4.203	4.203
CHELPG
AIM
ESP

<r²>	93.095
(<r²>)^1/2	9.649

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)