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	hartrees
Energy at 0K	-168.568210
Energy at 298.15K	-168.567671
Nuclear repulsion energy	77.387587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3624	3300	81.57
2	Σ	2633	2397	49.97
3	Σ	2361	2150	1.04
4	Σ	932	848	0.00
5	Π	803	731	42.99
5	Π	803	731	42.99
6	Π	587	535	10.69
6	Π	587	535	10.69
7	Π	252	230	0.09
7	Π	252	230	0.09

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.889
C2	0.000	0.000	0.752
C3	0.000	0.000	-0.642
C4	0.000	0.000	-1.832
H5	0.000	0.000	-2.895

	N1	C2	C3	C4	H5
N1		1.1369	2.5309	3.7212	4.7840
C2	1.1369		1.3940	2.5842	3.6470
C3	2.5309	1.3940		1.1903	2.2531
C4	3.7212	2.5842	1.1903		1.0628
H5	4.7840	3.6470	2.2531	1.0628

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: HF/aug-cc-pVDZ

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	-0.377
2	C	-0.348
3	C	0.633
4	C	0.571
5	H	-0.479

	x	y	z	Total
	0.000	0.000	-4.105	4.105
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000