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	hartrees
Energy at 0K	-168.491214
Energy at 298.15K	-168.490836
Nuclear repulsion energy	77.044951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3677	3308	76.11
2	Σ	2601	2341	64.12
3	Σ	2323	2090	0.53
4	Σ	939	845	0.08
5	Π	882	794	51.66
5	Π	882	794	51.66
6	Π	645	580	14.93
6	Π	645	580	14.93
7	Π	280	252	0.15
7	Π	280	252	0.15

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.899
C2	0.000	0.000	0.746
C3	0.000	0.000	-0.640
C4	0.000	0.000	-1.839
H5	0.000	0.000	-2.894

	N1	C2	C3	C4	H5
N1		1.1533	2.5394	3.7378	4.7926
C2	1.1533		1.3861	2.5845	3.6393
C3	2.5394	1.3861		1.1984	2.2532
C4	3.7378	2.5845	1.1984		1.0548
H5	4.7926	3.6393	2.2532	1.0548

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/LANL2DZ

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	-0.069
2	C	-0.015
3	C	0.062
4	C	-0.261
5	H	0.284

	x	y	z	Total
	0.000	0.000	-4.134	4.134
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000