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	hartrees
Energy at 0K	-224.785116
Energy at 298.15K	-224.786696
Nuclear repulsion energy	124.450476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2972	2952	0.65
2	A₁	2293	2277	0.22
3	A₁	1386	1376	14.61
4	A₁	881	875	3.41
5	A₁	568	564	0.13
6	A₁	139	138	9.73
7	A₂	1196	1188	0.00
8	A₂	357	355	0.00
9	B₁	3007	2986	3.67
10	B₁	895	889	0.41
11	B₁	325	323	0.12
12	B₂	2287	2271	1.42
13	B₂	1284	1275	2.28
14	B₂	968	961	2.69
15	B₂	358	356	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.833
C2	0.000	1.222	0.025
C3	0.000	-1.222	0.025
H4	0.886	0.000	1.488
H5	-0.886	0.000	1.488
N6	0.000	2.206	-0.591
N7	0.000	-2.206	-0.591

	C1	C2	C3	H4	H5	N6	N7
C1		1.4645	1.4645	1.1023	1.1023	2.6257	2.6257
C2	1.4645		2.4436	2.1019	2.1019	1.1614	3.4827
C3	1.4645	2.4436		2.1019	2.1019	3.4827	1.1614
H4	1.1023	2.1019	2.1019		1.7726	3.1584	3.1584
H5	1.1023	2.1019	2.1019	1.7726		3.1584	3.1584
N6	2.6257	1.1614	3.4827	3.1584	3.1584		4.4117
N7	2.6257	3.4827	1.1614	3.1584	3.1584	4.4117

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.622	C1	C3	N7	178.622
C2	C1	C3	113.084	C2	C1	H4	109.135
C2	C1	H5	109.135	C3	C1	H4	109.135
C3	C1	H5	109.135	H4	C1	H5	107.039

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: PBEPBE/cc-pVTZ

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	-0.100
2	C	-0.094
3	C	-0.094
4	H	0.159
5	H	0.159
6	N	-0.016
7	N	-0.016

	x	y	z	Total
	0.000	0.000	3.713	3.713
CHELPG
AIM
ESP

<r²>	120.980
(<r²>)^1/2	10.999

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)