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	hartrees
Energy at 0K	-224.229107
Energy at 298.15K	-224.230876
HF Energy	-223.642392
Nuclear repulsion energy	125.104355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3193	2950	0.56
2	A₁	2515	2323	0.41
3	A₁	1547	1429	12.81
4	A₁	951	878	7.80
5	A₁	610	563	0.81
6	A₁	154	142	11.95
7	A₂	1313	1213	0.00
8	A₂	388	358	0.00
9	B₁	3243	2996	2.37
10	B₁	1004	927	0.49
11	B₁	356	329	0.87
12	B₂	2511	2319	0.71
13	B₂	1434	1325	3.71
14	B₂	1042	962	12.13
15	B₂	387	357	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.843
C2	0.000	1.218	0.023
C3	0.000	-1.218	0.023
H4	0.880	0.000	1.485
H5	-0.880	0.000	1.485
N6	0.000	2.188	-0.593
N7	0.000	-2.188	-0.593

	C1	C2	C3	H4	H5	N6	N7
C1		1.4680	1.4680	1.0888	1.0888	2.6172	2.6172
C2	1.4680		2.4359	2.0958	2.0958	1.1495	3.4613
C3	1.4680	2.4359		2.0958	2.0958	3.4613	1.1495
H4	1.0888	2.0958	2.0958		1.7591	3.1430	3.1430
H5	1.0888	2.0958	2.0958	1.7591		3.1430	3.1430
N6	2.6172	1.1495	3.4613	3.1430	3.1430		4.3761
N7	2.6172	3.4613	1.1495	3.1430	3.1430	4.3761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.502	C1	C3	N7	178.502
C2	C1	C3	112.127	C2	C1	H4	109.212
C2	C1	H5	109.212	C3	C1	H4	109.212
C3	C1	H5	109.212	H4	C1	H5	107.767

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: CID/6-31G*

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	-0.383
2	C	0.326
3	C	0.326
4	H	0.287
5	H	0.287
6	N	-0.422
7	N	-0.422

<r²>	119.100
(<r²>)^1/2	10.913

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)