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	hartrees
Energy at 0K	-169.010685
Energy at 298.15K	-169.009984
HF Energy	-168.547969
Nuclear repulsion energy	76.936535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3579	3306	69.43
2	Σ	2520	2327	29.05
3	Σ	2280	2106	3.16
4	Σ	919	849	0.04
5	Π	694	641	51.99
5	Π	694	641	51.99
6	Π	549	507	1.00
6	Π	549	507	1.00
7	Π	255	235	0.73
7	Π	255	235	0.73

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.902
C2	0.000	0.000	0.746
C3	0.000	0.000	-0.641
C4	0.000	0.000	-1.840
H5	0.000	0.000	-2.904

	N1	C2	C3	C4	H5
N1		1.1555	2.5422	3.7414	4.8053
C2	1.1555		1.3867	2.5858	3.6498
C3	2.5422	1.3867		1.1992	2.2631
C4	3.7414	2.5858	1.1992		1.0639
H5	4.8053	3.6498	2.2631	1.0639

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	180.000		C2	C3	C4	180.000
C3	C4	H5	180.000

All results from a given calculation for HCCCN (Cyanoacetylene)

using model chemistry: CID/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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Number	Element	Mulliken
1	N	-0.443
2	C	0.234
3	C	0.297
4	C	-0.432
5	H	0.344

<r²>	73.569
(<r²>)^1/2	8.577