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	hartrees
Energy at 0K	-223.643921
Energy at 298.15K	-223.645833
HF Energy	-223.643921
Nuclear repulsion energy	125.783415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	2924	0.14
2	A₁	2639	2371	2.04
3	A₁	1597	1435	10.36
4	A₁	971	872	10.24
5	A₁	636	571	1.76
6	A₁	164	148	13.55
7	A₂	1366	1228	0.00
8	A₂	420	378	0.00
9	B₁	3303	2968	1.27
10	B₁	1048	942	0.32
11	B₁	383	344	1.64
12	B₂	2638	2370	6.02
13	B₂	1492	1341	7.86
14	B₂	1054	947	19.47
15	B₂	419	376	1.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.840
C2	0.000	1.222	0.020
C3	0.000	-1.222	0.020
H4	0.876	0.000	1.476
H5	-0.876	0.000	1.476
N6	0.000	2.178	-0.588
N7	0.000	-2.178	-0.588

	C1	C2	C3	H4	H5	N6	N7
C1		1.4715	1.4715	1.0829	1.0829	2.6043	2.6043
C2	1.4715		2.4434	2.0933	2.0933	1.1330	3.4538
C3	1.4715	2.4434		2.0933	2.0933	3.4538	1.1330
H4	1.0829	2.0933	2.0933		1.7527	3.1259	3.1259
H5	1.0829	2.0933	2.0933	1.7527		3.1259	3.1259
N6	2.6043	1.1330	3.4538	3.1259	3.1259		4.3567
N7	2.6043	3.4538	1.1330	3.1259	3.1259	4.3567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.520	C1	C3	N7	178.520
C2	C1	C3	112.245	C2	C1	H4	109.116
C2	C1	H5	109.116	C3	C1	H4	109.116
C3	C1	H5	109.116	H4	C1	H5	108.042

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: HF/6-31G*

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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	x	z	Total
	0.000	3.999	3.999
CHELPG	0.000	4.070	4.070
AIM	0.000	-2.861	2.861
ESP	0.008	4.119	4.119

Number	Element	Mulliken
1	C	-0.380
2	C	0.322
3	C	0.322
4	H	0.286
5	H	0.286
6	N	-0.418
7	N	-0.418

	x	y	z
x	3.208	0.000	0.000
y	0.000	6.708	0.003
z	0.000	0.003	4.375

<r²>	119.389
(<r²>)^1/2	10.927

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)