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	hartrees
Energy at 0K	-169.532054
Energy at 298.15K	-169.531388
Nuclear repulsion energy	77.173707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3517	3358	86.99
2	Σ	2413	2304	27.12
3	Σ	2204	2105	1.63
4	Σ	915	874	0.00
5	Π	706	674	38.61
5	Π	706	674	38.61
6	Π	573	547	6.13
6	Π	573	547	6.13
7	Π	245	234	0.38
7	Π	245	234	0.38

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.895
C2	0.000	0.000	0.737
C3	0.000	0.000	-0.631
C4	0.000	0.000	-1.833
H5	0.000	0.000	-2.897

	N1	C2	C3	C4	H5
N1		1.1580	2.5258	3.7280	4.7917
C2	1.1580		1.3678	2.5700	3.6337
C3	2.5258	1.3678		1.2022	2.2659
C4	3.7280	2.5700	1.2022		1.0636
H5	4.7917	3.6337	2.2659	1.0636

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: mPW1PW91/6-31G(2df,p)

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	-0.349
2	C	0.307
3	C	0.227
4	C	-0.438
5	H	0.252

	x	y	z	Total
	0.000	0.000	-3.817	3.817
CHELPG
AIM
ESP

<r²>	72.689
(<r²>)^1/2	8.526