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	hartrees
Energy at 0K	-225.063515
Energy at 298.15K	-225.065197
HF Energy	-225.063515
Nuclear repulsion energy	125.202674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3043	2945	0.67
2	A₁	2378	2300	0.44
3	A₁	1446	1399	12.93
4	A₁	900	871	4.35
5	A₁	585	566	0.73
6	A₁	148	143	11.93
7	A₂	1249	1208	0.00
8	A₂	372	360	0.00
9	B₁	3077	2977	3.60
10	B₁	940	910	0.37
11	B₁	339	328	0.89
12	B₂	2372	2294	2.74
13	B₂	1344	1301	5.17
14	B₂	986	954	5.77
15	B₂	372	360	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.836
C2	0.000	1.219	0.023
C3	0.000	-1.219	0.023
H4	0.881	0.000	1.479
H5	-0.881	0.000	1.479
N6	0.000	2.189	-0.589
N7	0.000	-2.189	-0.589

	C1	C2	C3	H4	H5	N6	N7
C1		1.4653	1.4653	1.0911	1.0911	2.6114	2.6114
C2	1.4653		2.4387	2.0937	2.0937	1.1463	3.4624
C3	1.4653	2.4387		2.0937	2.0937	3.4624	1.1463
H4	1.0911	2.0937	2.0937		1.7623	3.1375	3.1375
H5	1.0911	2.0937	2.0937	1.7623		3.1375	3.1375
N6	2.6114	1.1463	3.4624	3.1375	3.1375		4.3771
N7	2.6114	3.4624	1.1463	3.1375	3.1375	4.3771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.594	C1	C3	N7	178.594
C2	C1	C3	112.639	C2	C1	H4	109.092
C2	C1	H5	109.092	C3	C1	H4	109.092
C3	C1	H5	109.092	H4	C1	H5	107.714

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: B3LYPultrafine/aug-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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.172
2	C	0.081
3	C	0.081
4	H	0.222
5	H	0.222
6	N	-0.389
7	N	-0.389

	x	y	z	Total
	0.000	0.000	3.846	3.846
CHELPG
AIM
ESP

<r²>	120.405
(<r²>)^1/2	10.973

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)