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	hartrees
Energy at 0K	-223.492468
Energy at 298.15K	-223.494494
HF Energy	-223.492468
Nuclear repulsion energy	124.901306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3074	2961	1.54
2	A₁	2394	2307	0.01
3	A₁	1496	1442	27.03
4	A₁	928	894	5.52
5	A₁	639	616	0.07
6	A₁	174	167	7.02
7	A₂	1331	1283	0.00
8	A₂	466	449	0.00
9	B₁	3115	3001	5.26
10	B₁	979	943	1.04
11	B₁	423	407	0.79
12	B₂	2390	2302	0.35
13	B₂	1395	1344	0.96
14	B₂	1013	976	8.93
15	B₂	461	444	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.845
C2	0.000	1.211	0.033
C3	0.000	-1.211	0.033
H4	0.887	0.000	1.495
H5	-0.887	0.000	1.495
N6	0.000	2.182	-0.604
N7	0.000	-2.182	-0.604

	C1	C2	C3	H4	H5	N6	N7
C1		1.4578	1.4578	1.0993	1.0993	2.6192	2.6192
C2	1.4578		2.4220	2.0950	2.0950	1.1613	3.4520
C3	1.4578	2.4220		2.0950	2.0950	3.4520	1.1613
H4	1.0993	2.0950	2.0950		1.7731	3.1548	3.1548
H5	1.0993	2.0950	2.0950	1.7731		3.1548	3.1548
N6	2.6192	1.1613	3.4520	3.1548	3.1548		4.3632
N7	2.6192	3.4520	1.1613	3.1548	3.1548	4.3632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	179.475	C1	C3	N7	179.475
C2	C1	C3	112.337	C2	C1	H4	109.219
C2	C1	H5	109.219	C3	C1	H4	109.219
C3	C1	H5	109.219	H4	C1	H5	107.507

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: HSEh1PBE/3-21G

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	-0.574
2	C	0.405
3	C	0.405
4	H	0.338
5	H	0.338
6	N	-0.456
7	N	-0.456

	x	y	z	Total
	0.000	0.000	3.654	3.654
CHELPG
AIM
ESP

<r²>	119.326
(<r²>)^1/2	10.924

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)