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	hartrees
Energy at 0K	-116.509894
Energy at 298.15K	-116.512283
HF Energy	-116.382264
Nuclear repulsion energy	58.525844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3518	3339	49.30
2	A₁	3082	2926	17.57
3	A₁	2217	2105	1.19
4	A₁	1462	1388	0.51
5	A₁	954	905	1.25
6	E	3154	2994	10.87
6	E	3154	2994	10.87
7	E	1531	1453	6.41
7	E	1531	1453	6.41
8	E	1084	1029	1.21
8	E	1084	1029	1.21
9	E	572	543	52.02
9	E	572	543	52.02
10	E	315	299	1.28
10	E	315	299	1.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.246
C2	0.000	0.000	0.218
C3	0.000	0.000	1.430
H4	0.000	0.000	2.495
H5	0.000	1.022	-1.635
H6	0.885	-0.511	-1.635
H7	-0.885	-0.511	-1.635

	C1	C2	C3	H4	H5	H6	H7
C1		1.4642	2.6766	3.7418	1.0934	1.0934	1.0934
C2	1.4642		1.2125	2.2777	2.1162	2.1162	2.1162
C3	2.6766	1.2125		1.0652	3.2314	3.2314	3.2314
H4	3.7418	2.2777	1.0652		4.2553	4.2553	4.2553
H5	1.0934	2.1162	3.2314	4.2553		1.7699	1.7699
H6	1.0934	2.1162	3.2314	4.2553	1.7699		1.7699
H7	1.0934	2.1162	3.2314	4.2553	1.7699	1.7699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.840
C2	C1	H6	110.840	C2	C1	H7	110.840
C2	C3	H4	180.000	H5	C1	H6	108.069
H5	C1	H7	108.069	H6	C1	H7	108.069

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B2PLYP/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	-0.567
2	C	0.240
3	C	-0.444
4	H	0.207
5	H	0.188
6	H	0.188
7	H	0.188

	x	y	z	Total
	0.000	0.000	-0.649	0.649
CHELPG
AIM
ESP

<r²>	50.060
(<r²>)^1/2	7.075

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)