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	hartrees
Energy at 0K	-115.907297
Energy at 298.15K
HF Energy	-115.907297
Nuclear repulsion energy	59.218695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3614	3283	65.15
2	A₁	3176	2886	19.84
3	A₁	2381	2163	6.11
4	A₁	1536	1396	1.00
5	A₁	972	883	2.20
6	E	3239	2943	11.61
6	E	3239	2943	11.61
7	E	1598	1452	8.60
7	E	1598	1452	8.60
8	E	1151	1046	0.00
8	E	1151	1046	0.00
9	E	807	733	53.77
9	E	807	733	53.77
10	E	390	355	12.99
10	E	390	355	12.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.238
C2	0.000	0.000	0.227
C3	0.000	0.000	1.408
H4	0.000	0.000	2.463
H5	0.000	1.014	-1.616
H6	0.878	-0.507	-1.616
H7	-0.878	-0.507	-1.616

	C1	C2	C3	H4	H5	H6	H7
C1		1.4646	2.6462	3.7003	1.0820	1.0820	1.0820
C2	1.4646		1.1816	2.2358	2.1032	2.1032	2.1032
C3	2.6462	1.1816		1.0541	3.1898	3.1898	3.1898
H4	3.7003	2.2358	1.0541		4.2026	4.2026	4.2026
H5	1.0820	2.1032	3.1898	4.2026		1.7559	1.7559
H6	1.0820	2.1032	3.1898	4.2026	1.7559		1.7559
H7	1.0820	2.1032	3.1898	4.2026	1.7559	1.7559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.458
C2	C1	H6	110.458	C2	C1	H7	110.458
C2	C3	H4	180.000	H5	C1	H6	108.466
H5	C1	H7	108.466	H6	C1	H7	108.466

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: HF/6-311+G(3df,2p)

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	-0.461
2	C	0.043
3	C	-0.216
4	H	0.216
5	H	0.139
6	H	0.139
7	H	0.139

	x	y	z	Total
	0.000	0.000	-0.786	0.786
CHELPG
AIM
ESP

<r²>	49.574
(<r²>)^1/2	7.041

All results from a given calculation for CH3CCH (propyne)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CCH (propyne)