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	hartrees
Energy at 0K	-223.723521
Energy at 298.15K	-223.725439
HF Energy	-223.723521
Nuclear repulsion energy	126.303069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3219	2912	0.34
2	A₁	2611	2362	1.83
3	A₁	1576	1425	10.70
4	A₁	961	869	7.92
5	A₁	637	576	2.60
6	A₁	165	149	14.82
7	A₂	1354	1224	0.00
8	A₂	419	379	0.00
9	B₁	3263	2952	2.36
10	B₁	1035	936	0.21
11	B₁	381	345	2.63
12	B₂	2609	2360	9.07
13	B₂	1469	1329	11.53
14	B₂	1042	942	15.49
15	B₂	419	379	2.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.832
C2	0.000	1.221	0.016
C3	0.000	-1.221	0.016
H4	0.876	0.000	1.466
H5	-0.876	0.000	1.466
N6	0.000	2.174	-0.580
N7	0.000	-2.174	-0.580

	C1	C2	C3	H4	H5	N6	N7
C1		1.4684	1.4684	1.0809	1.0809	2.5927	2.5927
C2	1.4684		2.4417	2.0878	2.0878	1.1245	3.4470
C3	1.4684	2.4417		2.0878	2.0878	3.4470	1.1245
H4	1.0809	2.0878	2.0878		1.7513	3.1114	3.1114
H5	1.0809	2.0878	2.0878	1.7513		3.1114	3.1114
N6	2.5927	1.1245	3.4470	3.1114	3.1114		4.3482
N7	2.5927	3.4470	1.1245	3.1114	3.1114	4.3482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.287	C1	C3	N7	178.287
C2	C1	C3	112.491	C2	C1	H4	109.013
C2	C1	H5	109.013	C3	C1	H4	109.013
C3	C1	H5	109.013	H4	C1	H5	108.205

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: HF/daug-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	0.219
2	C	0.295
3	C	0.295
4	H	0.592
5	H	0.592
6	N	-0.997
7	N	-0.997

	x	y	z	Total
	0.000	0.000	4.052	4.052
CHELPG
AIM
ESP

<r²>	119.103
(<r²>)^1/2	10.913

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)