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	hartrees
Energy at 0K	-224.706749
Energy at 298.15K	-224.708324
Nuclear repulsion energy	123.719280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2985	2942	0.34
2	A₁	2303	2271	0.22
3	A₁	1417	1397	14.16
4	A₁	887	874	3.58
5	A₁	564	556	0.12
6	A₁	140	138	8.97
7	A₂	1210	1193	0.00
8	A₂	364	359	0.00
9	B₁	3024	2981	2.15
10	B₁	913	900	1.21
11	B₁	333	329	0.08
12	B₂	2298	2265	0.99
13	B₂	1305	1286	1.99
14	B₂	973	960	3.70
15	B₂	361	356	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.842
C2	0.000	1.225	0.029
C3	0.000	-1.225	0.029
H4	0.889	0.000	1.501
H5	-0.889	0.000	1.501
N6	0.000	2.214	-0.600
N7	0.000	-2.214	-0.600

	C1	C2	C3	H4	H5	N6	N7
C1		1.4706	1.4706	1.1067	1.1067	2.6421	2.6421
C2	1.4706		2.4510	2.1118	2.1118	1.1717	3.4968
C3	1.4706	2.4510		2.1118	2.1118	3.4968	1.1717
H4	1.1067	2.1118	2.1118		1.7771	3.1792	3.1792
H5	1.1067	2.1118	2.1118	1.7771		3.1792	3.1792
N6	2.6421	1.1717	3.4968	3.1792	3.1792		4.4288
N7	2.6421	3.4968	1.1717	3.1792	3.1792	4.4288

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.880	C1	C3	N7	178.880
C2	C1	C3	112.887	C2	C1	H4	109.238
C2	C1	H5	109.238	C3	C1	H4	109.238
C3	C1	H5	109.238	H4	C1	H5	106.820

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: PBEPBE/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	-0.457
2	C	0.389
3	C	0.389
4	H	0.266
5	H	0.266
6	N	-0.426
7	N	-0.426

	x	y	z	Total
	0.000	0.000	3.635	3.635
CHELPG
AIM
ESP

<r²>	121.534
(<r²>)^1/2	11.024

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)