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	hartrees
Energy at 0K	-169.502382
Energy at 298.15K	-169.501758
HF Energy	-169.502382
Nuclear repulsion energy	76.799602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3487	3302	81.82
2	Σ	2466	2336	30.23
3	Σ	2241	2123	2.46
4	Σ	914	865	0.00
5	Π	720	682	45.22
5	Π	720	682	45.22
6	Π	584	553	4.09
6	Π	584	553	4.09
7	Π	258	244	0.39
7	Π	258	244	0.39

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.905
C2	0.000	0.000	0.747
C3	0.000	0.000	-0.640
C4	0.000	0.000	-1.845
H5	0.000	0.000	-2.914

	N1	C2	C3	C4	H5
N1		1.1574	2.5445	3.7497	4.8187
C2	1.1574		1.3870	2.5923	3.6613
C3	2.5445	1.3870		1.2053	2.2743
C4	3.7497	2.5923	1.2053		1.0690
H5	4.8187	3.6613	2.2743	1.0690

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: M06-2X/6-31G*

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	-0.457
2	C	0.167
3	C	0.616
4	C	-0.602
5	H	0.277

	x	y	z	Total
	0.000	0.000	-3.811	3.811
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000