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	hartrees
Energy at 0K	-224.901497
Energy at 298.15K	-224.903153
Nuclear repulsion energy	124.804020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3079	2945	1.25
2	A₁	2404	2299	0.71
3	A₁	1439	1377	15.45
4	A₁	911	872	5.74
5	A₁	581	556	0.13
6	A₁	144	138	10.61
7	A₂	1236	1182	0.00
8	A₂	373	357	0.00
9	B₁	3127	2991	5.03
10	B₁	927	887	0.37
11	B₁	338	324	0.09
12	B₂	2400	2296	3.35
13	B₂	1338	1280	3.63
14	B₂	1003	959	6.22
15	B₂	370	354	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.832
C2	0.000	1.219	0.024
C3	0.000	-1.219	0.024
H4	0.882	0.000	1.481
H5	-0.882	0.000	1.481
N6	0.000	2.200	-0.589
N7	0.000	-2.200	-0.589

	C1	C2	C3	H4	H5	N6	N7
C1		1.4626	1.4626	1.0948	1.0948	2.6196	2.6196
C2	1.4626		2.4381	2.0943	2.0943	1.1573	3.4739
C3	1.4626	2.4381		2.0943	2.0943	3.4739	1.1573
H4	1.0948	2.0943	2.0943		1.7639	3.1472	3.1472
H5	1.0948	2.0943	2.0943	1.7639		3.1472	3.1472
N6	2.6196	1.1573	3.4739	3.1472	3.1472		4.4006
N7	2.6196	3.4739	1.1573	3.1472	3.1472	4.4006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.474	C1	C3	N7	178.474
C2	C1	C3	112.918	C2	C1	H4	109.109
C2	C1	H5	109.109	C3	C1	H4	109.109
C3	C1	H5	109.109	H4	C1	H5	107.335

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: B1B95/6-31+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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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	-0.255
2	C	0.292
3	C	0.292
4	H	0.252
5	H	0.252
6	N	-0.416
7	N	-0.416

	x	y	z	Total
	0.000	0.000	3.877	3.877
CHELPG
AIM
ESP

<r²>	120.648
(<r²>)^1/2	10.984

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)