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	hartrees
Energy at 0K	-224.642466
Energy at 298.15K	-224.644060
Nuclear repulsion energy	123.132007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2982	2940	0.10
2	A₁	2254	2223	0.23
3	A₁	1445	1425	22.33
4	A₁	881	869	5.32
5	A₁	569	561	0.05
6	A₁	142	140	7.70
7	A₂	1235	1218	0.00
8	A₂	362	357	0.00
9	B₁	3022	2981	1.47
10	B₁	939	926	0.73
11	B₁	331	327	0.33
12	B₂	2249	2218	1.56
13	B₂	1330	1311	0.03
14	B₂	983	969	5.85
15	B₂	353	348	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.838
C2	0.000	1.229	0.031
C3	0.000	-1.229	0.031
H4	0.887	0.000	1.502
H5	-0.887	0.000	1.502
N6	0.000	2.230	-0.600
N7	0.000	-2.230	-0.600

	C1	C2	C3	H4	H5	N6	N7
C1		1.4707	1.4707	1.1075	1.1075	2.6534	2.6534
C2	1.4707		2.4587	2.1121	2.1121	1.1829	3.5163
C3	1.4707	2.4587		2.1121	2.1121	3.5163	1.1829
H4	1.1075	2.1121	2.1121		1.7734	3.1900	3.1900
H5	1.1075	2.1121	2.1121	1.7734		3.1900	3.1900
N6	2.6534	1.1829	3.5163	3.1900	3.1900		4.4598
N7	2.6534	3.5163	1.1829	3.1900	3.1900	4.4598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.944	C1	C3	N7	178.944
C2	C1	C3	113.419	C2	C1	H4	109.202
C2	C1	H5	109.202	C3	C1	H4	109.202
C3	C1	H5	109.202	H4	C1	H5	106.373

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	-0.402
2	C	0.187
3	C	0.187
4	H	0.265
5	H	0.265
6	N	-0.251
7	N	-0.251

	x	y	z	Total
	0.000	0.000	3.702	3.702
CHELPG
AIM
ESP

<r²>	122.821
(<r²>)^1/2	11.082

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)