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	hartrees
Energy at 0K	-224.918678
Energy at 298.15K	-224.920239
Nuclear repulsion energy	123.419298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2969	2947	0.00
2	A₁	2286	2268	0.09
3	A₁	1416	1405	10.70
4	A₁	870	863	4.36
5	A₁	558	554	0.18
6	A₁	141	139	9.22
7	A₂	1205	1196	0.00
8	A₂	359	356	0.00
9	B₁	3004	2981	0.70
10	B₁	913	906	0.64
11	B₁	330	328	0.23
12	B₂	2278	2261	0.39
13	B₂	1299	1289	4.31
14	B₂	950	942	4.76
15	B₂	356	354	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.843
C2	0.000	1.233	0.028
C3	0.000	-1.233	0.028
H4	0.888	0.000	1.501
H5	-0.888	0.000	1.501
N6	0.000	2.222	-0.599
N7	0.000	-2.222	-0.599

	C1	C2	C3	H4	H5	N6	N7
C1		1.4780	1.4780	1.1046	1.1046	2.6495	2.6495
C2	1.4780		2.4651	2.1159	2.1159	1.1716	3.5113
C3	1.4780	2.4651		2.1159	2.1159	3.5113	1.1716
H4	1.1046	2.1159	2.1159		1.7752	3.1838	3.1838
H5	1.1046	2.1159	2.1159	1.7752		3.1838	3.1838
N6	2.6495	1.1716	3.5113	3.1838	3.1838		4.4448
N7	2.6495	3.5113	1.1716	3.1838	3.1838	4.4448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.853	C1	C3	N7	178.853
C2	C1	C3	113.014	C2	C1	H4	109.176
C2	C1	H5	109.176	C3	C1	H4	109.176
C3	C1	H5	109.176	H4	C1	H5	106.941

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: BLYP/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	-0.267
2	C	0.365
3	C	0.365
4	H	0.195
5	H	0.195
6	N	-0.427
7	N	-0.427

	x	y	z	Total
	0.000	0.000	3.607	3.607
CHELPG
AIM
ESP

<r²>	121.674
(<r²>)^1/2	11.031

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)