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	hartrees
Energy at 0K	-115.871246
Energy at 298.15K
HF Energy	-115.871246
Nuclear repulsion energy	59.042023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3645	3290	58.18
2	A₁	3196	2885	21.67
3	A₁	2417	2181	1.32
4	A₁	1547	1396	1.02
5	A₁	984	888	3.18
6	E	3267	2949	17.21
6	E	3267	2949	17.21
7	E	1607	1451	5.84
7	E	1607	1451	5.84
8	E	1156	1044	0.41
8	E	1156	1044	0.41
9	E	800	722	52.26
9	E	800	722	52.26
10	E	394	356	9.25
10	E	394	356	9.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.241
C2	0.000	0.000	0.226
C3	0.000	0.000	1.414
H4	0.000	0.000	2.470
H5	0.000	1.015	-1.622
H6	0.879	-0.508	-1.622
H7	-0.879	-0.508	-1.622

	C1	C2	C3	H4	H5	H6	H7
C1		1.4672	2.6544	3.7109	1.0841	1.0841	1.0841
C2	1.4672		1.1872	2.2437	2.1086	2.1086	2.1086
C3	2.6544	1.1872		1.0565	3.2006	3.2006	3.2006
H4	3.7109	2.2437	1.0565		4.2159	4.2159	4.2159
H5	1.0841	2.1086	3.2006	4.2159		1.7581	1.7581
H6	1.0841	2.1086	3.2006	4.2159	1.7581		1.7581
H7	1.0841	2.1086	3.2006	4.2159	1.7581	1.7581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.572
C2	C1	H6	110.572	C2	C1	H7	110.572
C2	C3	H4	180.000	H5	C1	H6	108.348
H5	C1	H7	108.348	H6	C1	H7	108.348

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: HF/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
	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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Number	Element	Mulliken
1	C	-0.361
2	C	0.073
3	C	-0.413
4	H	0.241
5	H	0.153
6	H	0.153
7	H	0.153

	x	y	z	Total
	0.000	0.000	-0.668	0.668
CHELPG
AIM
ESP

<r²>	49.535
(<r²>)^1/2	7.038

All results from a given calculation for CH3CCH (propyne)

using model chemistry: HF/6-31G**

States and conformations

All results from a given calculation for CH₃CCH (propyne)