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	hartrees
Energy at 0K
Energy at 298.15K	0.072508
HF Energy	0.072508
Nuclear repulsion energy	42.681115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2898	3079	208.57
2	A₁	2778	2951	87.05
3	A₁	2395	2545	0.09
4	A₁	1336	1420	109.27
5	A₁	1108	1177	0.55
6	E	2683	2851	90.11
6	E	2683	2851	90.11
7	E	1228	1305	48.07
7	E	1228	1305	48.07
8	E	1018	1081	33.64
8	E	1018	1081	33.64
9	E	829	881	63.13
9	E	829	881	63.13
10	E	365	388	4.98
10	E	365	388	4.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.222
C2	0.000	0.000	0.211
C3	0.000	0.000	1.417
H4	0.000	0.000	2.448
H5	0.000	1.027	-1.628
H6	0.889	-0.514	-1.628
H7	-0.889	-0.514	-1.628

	C1	C2	C3	H4	H5	H6	H7
C1		1.4335	2.6387	3.6696	1.1042	1.1042	1.1042
C2	1.4335		1.2053	2.2361	2.1065	2.1065	2.1065
C3	2.6387	1.2053		1.0309	3.2130	3.2130	3.2130
H4	3.6696	2.2361	1.0309		4.2027	4.2027	4.2027
H5	1.1042	2.1065	3.2130	4.2027		1.7788	1.7788
H6	1.1042	2.1065	3.2130	4.2027	1.7788		1.7788
H7	1.1042	2.1065	3.2130	4.2027	1.7788	1.7788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.554
C2	C1	H6	111.554	C2	C1	H7	111.554
C2	C3	H4	180.000	H5	C1	H6	107.310
H5	C1	H7	107.310	H6	C1	H7	107.310

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: PM6

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	-0.431
2	C	0.005
3	C	-0.294
4	H	0.199
5	H	0.174
6	H	0.174
7	H	0.174

	x	y	z	Total
	0.000	0.000	-1.219	1.219
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH3CCH (propyne)

using model chemistry: PM6

States and conformations

All results from a given calculation for CH₃CCH (propyne)