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	hartrees
Energy at 0K	-116.706123
Energy at 298.15K
HF Energy	-116.706123
Nuclear repulsion energy	58.814249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3465	3465	59.02	27.38	0.30	0.46
2	A₁	3026	3026	19.16	241.32	0.02	0.04
3	A₁	2211	2211	9.89	180.93	0.12	0.22
4	A₁	1414	1414	0.25	12.96	0.38	0.56
5	A₁	940	940	0.44	5.90	0.01	0.02
6	E	3087	3087	7.60	77.21	0.75	0.86
6	E	3087	3087	7.60	77.30	0.75	0.86
7	E	1486	1486	7.99	6.99	0.75	0.86
7	E	1486	1486	7.99	7.05	0.75	0.86
8	E	1056	1056	0.03	0.22	0.75	0.86
8	E	1056	1056	0.03	0.21	0.74	0.85
9	E	661	661	49.20	2.93	0.75	0.86
9	E	661	661	49.20	2.78	0.75	0.86
10	E	340	340	8.96	3.57	0.75	0.86
10	E	340	340	8.96	3.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.238
C2	0.000	0.000	0.218
C3	0.000	0.000	1.420
H4	0.000	0.000	2.483
H5	0.000	1.021	-1.626
H6	0.884	-0.511	-1.626
H7	-0.884	-0.511	-1.626

	C1	C2	C3	H4	H5	H6	H7
C1		1.4560	2.6583	3.7211	1.0924	1.0924	1.0924
C2	1.4560		1.2023	2.2651	2.1076	2.1076	2.1076
C3	2.6583	1.2023		1.0628	3.2126	3.2126	3.2126
H4	3.7211	2.2651	1.0628		4.2338	4.2338	4.2338
H5	1.0924	2.1076	3.2126	4.2338		1.7689	1.7689
H6	1.0924	2.1076	3.2126	4.2338	1.7689		1.7689
H7	1.0924	2.1076	3.2126	4.2338	1.7689	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.785
C2	C1	H6	110.785	C2	C1	H7	110.785
C2	C3	H4	180.000	H5	C1	H6	108.126
H5	C1	H7	108.126	H6	C1	H7	108.126

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: TPSSh/daug-cc-pVTZ

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	0.485
2	C	0.873
3	C	-1.370
4	H	0.406
5	H	-0.132
6	H	-0.132
7	H	-0.132

	x	y	z	Total
	0.000	0.000	-0.830	0.830
CHELPG
AIM
ESP

<r²>	49.920
(<r²>)^1/2	7.065

All results from a given calculation for CH3CCH (propyne)

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)