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	hartrees
Energy at 0K	-116.558589
Energy at 298.15K	-116.553568
HF Energy	-116.653269
Nuclear repulsion energy	58.586497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3496	3357	51.11
2	A₁	3043	2922	20.20
3	A₁	2249	2159	2.79
4	A₁	1446	1388	0.65
5	A₁	951	914	0.88
6	E	3105	2982	12.15
6	E	3105	2982	12.16
7	E	1509	1449	6.33
7	E	1509	1449	6.33
8	E	1075	1033	1.78
8	E	1075	1033	1.78
9	E	601	577	50.12
9	E	601	577	50.12
10	E	347	333	2.80
10	E	347	333	2.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.241
C2	0.000	0.000	0.219
C3	0.000	0.000	1.426
H4	0.000	0.000	2.492
H5	0.000	1.022	-1.638
H6	0.885	-0.511	-1.638
H7	-0.885	-0.511	-1.638

	C1	C2	C3	H4	H5	H6	H7
C1		1.4603	2.6675	3.7336	1.0966	1.0966	1.0966
C2	1.4603		1.2072	2.2733	2.1198	2.1198	2.1198
C3	2.6675	1.2072		1.0661	3.2301	3.2301	3.2301
H4	3.7336	2.2733	1.0661		4.2549	4.2549	4.2549
H5	1.0966	2.1198	3.2301	4.2549		1.7708	1.7708
H6	1.0966	2.1198	3.2301	4.2549	1.7708		1.7708
H7	1.0966	2.1198	3.2301	4.2549	1.7708	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.164
C2	C1	H6	111.164	C2	C1	H7	111.164
C2	C3	H4	180.000	H5	C1	H6	107.727
H5	C1	H7	107.727	H6	C1	H7	107.727

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: G3B3

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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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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	x	y	z	Total
	0.000	0.000	-0.686	0.686
CHELPG	0.000	0.001	-0.638	0.638
AIM	0.000	0.000	-0.800	0.800
ESP	0.002	0.000	-0.691	0.691

Number	Element	Mulliken
1	C	-0.575
2	C	0.305
3	C	-0.461
4	H	0.183
5	H	0.182
6	H	0.182
7	H	0.182

<r²>	49.919
(<r²>)^1/2	7.065

All results from a given calculation for CH3CCH (propyne)

using model chemistry: G3B3

States and conformations

All results from a given calculation for CH₃CCH (propyne)