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	hartrees
Energy at 0K	-27.253769
Energy at 298.15K	-27.253115
Nuclear repulsion energy	35.646390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3484	3336	75.30
2	Σ	2351	2251	37.64
3	Σ	2130	2040	0.15
4	Σ	900	861	0.00
5	Π	722	692	69.63
5	Π	722	692	69.63
6	Π	562	538	2.85
6	Π	562	538	2.85
7	Π	255	244	0.09
7	Π	255	244	0.09

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.953
C2	0.000	0.000	0.760
C3	0.000	0.000	-0.646
C4	0.000	0.000	-1.898
H5	0.000	0.000	-2.970

	N1	C2	C3	C4	H5
N1		1.1935	2.5994	3.8516	4.9236
C2	1.1935		1.4059	2.6580	3.7301
C3	2.5994	1.4059		1.2521	2.3242
C4	3.8516	2.6580	1.2521		1.0720
H5	4.9236	3.7301	2.3242	1.0720

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: B1B95/CEP-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	0.473
2	C	-0.541
3	C	-0.058
4	C	-0.281
5	H	0.407

	x	y	z	Total
	0.000	0.000	-3.958	3.958
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000