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	hartrees
Energy at 0K	-169.561678
Energy at 298.15K	-169.560968
HF Energy	-169.561678
Nuclear repulsion energy	77.320405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3474	3321	81.19
2	Σ	2433	2326	27.00
3	Σ	2211	2113	0.87
4	Σ	901	861	0.02
5	Π	717	685	38.46
5	Π	717	685	38.46
6	Π	547	523	8.85
6	Π	547	523	8.85
7	Π	235	225	0.05
7	Π	235	225	0.05

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.890
C2	0.000	0.000	0.743
C3	0.000	0.000	-0.635
C4	0.000	0.000	-1.831
H5	0.000	0.000	-2.894

	N1	C2	C3	C4	H5
N1		1.1479	2.5252	3.7213	4.7847
C2	1.1479		1.3773	2.5734	3.6368
C3	2.5252	1.3773		1.1961	2.2595
C4	3.7213	2.5734	1.1961		1.0634
H5	4.7847	3.6368	2.2595	1.0634

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: wB97X-D/cc-pVTZ

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	-0.097
2	C	0.052
3	C	0.272
4	C	-0.340
5	H	0.113

	x	y	z	Total
	0.000	0.000	-3.846	3.846
CHELPG
AIM
ESP

<r²>	72.902
(<r²>)^1/2	8.538