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	hartrees
Energy at 0K	-116.602505
Energy at 298.15K
HF Energy	-116.602505
Nuclear repulsion energy	58.434087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3438	3419	53.54
2	A₁	2951	2935	23.14
3	A₁	2172	2161	3.35
4	A₁	1378	1371	1.51
5	A₁	922	917	0.32
6	E	3005	2989	11.73
6	E	3005	2989	11.74
7	E	1441	1433	4.83
7	E	1441	1433	4.83
8	E	1029	1023	0.60
8	E	1029	1023	0.60
9	E	554	551	46.56
9	E	554	551	46.56
10	E	313	312	1.43
10	E	313	312	1.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.242
C2	0.000	0.000	0.218
C3	0.000	0.000	1.430
H4	0.000	0.000	2.497
H5	0.000	1.027	-1.644
H6	0.889	-0.513	-1.644
H7	-0.889	-0.513	-1.644

	C1	C2	C3	H4	H5	H6	H7
C1		1.4604	2.6721	3.7389	1.1028	1.1028	1.1028
C2	1.4604		1.2117	2.2785	2.1268	2.1268	2.1268
C3	2.6721	1.2117		1.0668	3.2411	3.2411	3.2411
H4	3.7389	2.2785	1.0668		4.2664	4.2664	4.2664
H5	1.1028	2.1268	3.2411	4.2664		1.7787	1.7787
H6	1.1028	2.1268	3.2411	4.2664	1.7787		1.7787
H7	1.1028	2.1268	3.2411	4.2664	1.7787	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.381
C2	C1	H6	111.381	C2	C1	H7	111.381
C2	C3	H4	180.000	H5	C1	H6	107.496
H5	C1	H7	107.496	H6	C1	H7	107.496

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: BLYP/6-31G(2df,p)

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	C	-0.475
2	C	0.323
3	C	-0.429
4	H	0.172
5	H	0.136
6	H	0.136
7	H	0.136

	x	y	z	Total
	0.000	0.000	-0.723	0.723
CHELPG
AIM
ESP

<r²>	50.156
(<r²>)^1/2	7.082

All results from a given calculation for CH3CCH (propyne)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CCH (propyne)