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	hartrees
Energy at 0K	-224.995722
Energy at 298.15K	-224.997344
HF Energy	-224.995722
Nuclear repulsion energy	124.219061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3061	2946	0.36
2	A₁	2355	2266	0.30
3	A₁	1459	1405	12.48
4	A₁	896	863	7.00
5	A₁	574	552	0.02
6	A₁	142	137	10.12
7	A₂	1242	1196	0.00
8	A₂	365	351	0.00
9	B₁	3107	2990	2.67
10	B₁	936	901	0.03
11	B₁	334	321	0.03
12	B₂	2349	2261	2.09
13	B₂	1338	1287	5.12
14	B₂	983	946	6.96
15	B₂	363	350	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.843
C2	0.000	1.223	0.025
C3	0.000	-1.223	0.025
H4	0.886	0.000	1.487
H5	-0.886	0.000	1.487
N6	0.000	2.204	-0.595
N7	0.000	-2.204	-0.595

	C1	C2	C3	H4	H5	N6	N7
C1		1.4714	1.4714	1.0952	1.0952	2.6320	2.6320
C2	1.4714		2.4458	2.1020	2.1020	1.1609	3.4827
C3	1.4714	2.4458		2.1020	2.1020	3.4827	1.1609
H4	1.0952	2.1020	2.1020		1.7712	3.1592	3.1592
H5	1.0952	2.1020	2.1020	1.7712		3.1592	3.1592
N6	2.6320	1.1609	3.4827	3.1592	3.1592		4.4083
N7	2.6320	3.4827	1.1609	3.1592	3.1592	4.4083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.514	C1	C3	N7	178.514
C2	C1	C3	112.431	C2	C1	H4	109.095
C2	C1	H5	109.095	C3	C1	H4	109.095
C3	C1	H5	109.095	H4	C1	H5	107.925

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: TPSSh/6-31+G**

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	-0.229
2	C	0.255
3	C	0.255
4	H	0.249
5	H	0.249
6	N	-0.390
7	N	-0.390

	x	y	z	Total
	0.000	0.000	3.872	3.872
CHELPG
AIM
ESP

<r²>	121.544
(<r²>)^1/2	11.025

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: TPSSh/6-31+G**

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)