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	hartrees
Energy at 0K	-116.533964
Energy at 298.15K
HF Energy	-116.533964
Nuclear repulsion energy	58.590835

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	3400	3378	61.03	28.90	0.27	0.42
2	A₁	2963	2943	17.68	272.75	0.02	0.05
3	A₁	2163	2149	12.95	194.53	0.14	0.24
4	A₁	1356	1347	0.02	16.84	0.40	0.57
5	A₁	937	931	0.07	4.82	0.01	0.02
6	E	3024	3005	4.72	84.33	0.75	0.86
6	E	3024	3005	4.72	84.42	0.75	0.86
7	E	1422	1413	9.10	6.59	0.75	0.86
7	E	1422	1413	9.10	6.55	0.75	0.86
8	E	1012	1005	0.34	0.27	0.75	0.86
8	E	1012	1005	0.34	0.26	0.75	0.86
9	E	622	618	48.21	2.76	0.75	0.86
9	E	622	618	48.22	2.83	0.75	0.86
10	E	331	329	8.78	3.15	0.75	0.86
10	E	331	329	8.78	3.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.239
C2	0.000	0.000	0.215
C3	0.000	0.000	1.425
H4	0.000	0.000	2.495
H5	0.000	1.026	-1.634
H6	0.889	-0.513	-1.634
H7	-0.889	-0.513	-1.634

	C1	C2	C3	H4	H5	H6	H7
C1		1.4533	2.6640	3.7335	1.0997	1.0997	1.0997
C2	1.4533		1.2107	2.2802	2.1143	2.1143	2.1143
C3	2.6640	1.2107		1.0695	3.2268	3.2268	3.2268
H4	3.7335	2.2802	1.0695		4.2544	4.2544	4.2544
H5	1.0997	2.1143	3.2268	4.2544		1.7775	1.7775
H6	1.0997	2.1143	3.2268	4.2544	1.7775		1.7775
H7	1.0997	2.1143	3.2268	4.2544	1.7775	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.068
C2	C1	H6	111.068	C2	C1	H7	111.068
C2	C3	H4	180.000	H5	C1	H6	107.828
H5	C1	H7	107.828	H6	C1	H7	107.828

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: PBEPBE/aug-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	-0.585
2	C	0.647
3	C	-1.224
4	H	0.474
5	H	0.230
6	H	0.230
7	H	0.230

	x	y	z	Total
	0.000	0.000	-0.879	0.879
CHELPG
AIM
ESP

<r²>	50.294
(<r²>)^1/2	7.092

All results from a given calculation for CH3CCH (propyne)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)