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	hartrees
Energy at 0K	-224.762700
Energy at 298.15K	-224.764337
HF Energy	-224.526845
Nuclear repulsion energy	124.154603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3095	2937	0.26
2	A₁	2320	2202	0.03
3	A₁	1496	1420	11.88
4	A₁	910	864	5.55
5	A₁	578	548	0.31
6	A₁	145	138	10.26
7	A₂	1269	1204	0.00
8	A₂	366	347	0.00
9	B₁	3139	2979	1.69
10	B₁	964	915	0.58
11	B₁	338	321	0.43
12	B₂	2319	2201	0.21
13	B₂	1375	1306	3.61
14	B₂	997	947	7.04
15	B₂	364	345	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.845
C2	0.000	1.221	0.027
C3	0.000	-1.221	0.027
H4	0.882	0.000	1.494
H5	-0.882	0.000	1.494
N6	0.000	2.205	-0.599
N7	0.000	-2.205	-0.599

	C1	C2	C3	H4	H5	N6	N7
C1		1.4696	1.4696	1.0951	1.0951	2.6359	2.6359
C2	1.4696		2.4425	2.1023	2.1023	1.1665	3.4834
C3	1.4696	2.4425		2.1023	2.1023	3.4834	1.1665
H4	1.0951	2.1023	2.1023		1.7647	3.1655	3.1655
H5	1.0951	2.1023	2.1023	1.7647		3.1655	3.1655
N6	2.6359	1.1665	3.4834	3.1655	3.1655		4.4109
N7	2.6359	3.4834	1.1665	3.1655	3.1655	4.4109

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.660	C1	C3	N7	178.660
C2	C1	C3	112.400	C2	C1	H4	109.240
C2	C1	H5	109.240	C3	C1	H4	109.240
C3	C1	H5	109.240	H4	C1	H5	107.351

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: B2PLYP/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	-0.392
2	C	0.359
3	C	0.359
4	H	0.269
5	H	0.269
6	N	-0.432
7	N	-0.432

<r²>	121.180
(<r²>)^1/2	11.008

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)