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	hartrees
Energy at 0K	-116.548303
Energy at 298.15K
HF Energy	-116.548303
Nuclear repulsion energy	58.948952

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	3486	3486	64.78	27.02	0.21	0.35
2	A₁	3051	3051	13.62	226.56	0.01	0.03
3	A₁	2245	2245	10.27	138.62	0.21	0.34
4	A₁	1405	1405	0.10	11.05	0.46	0.63
5	A₁	962	962	0.17	4.05	0.06	0.12
6	E	3122	3122	4.64	75.29	0.75	0.86
6	E	3122	3122	4.64	75.29	0.75	0.86
7	E	1469	1469	9.28	7.94	0.75	0.86
7	E	1469	1469	9.28	7.94	0.75	0.86
8	E	1048	1048	0.54	0.16	0.75	0.86
8	E	1048	1048	0.54	0.16	0.75	0.86
9	E	680	680	50.32	3.60	0.75	0.86
9	E	680	680	50.32	3.61	0.75	0.86
10	E	354	354	10.80	6.55	0.75	0.86
10	E	354	354	10.80	6.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.234
C2	0.000	0.000	0.216
C3	0.000	0.000	1.416
H4	0.000	0.000	2.479
H5	0.000	1.020	-1.623
H6	0.883	-0.510	-1.623
H7	-0.883	-0.510	-1.623

	C1	C2	C3	H4	H5	H6	H7
C1		1.4497	2.6497	3.7131	1.0918	1.0918	1.0918
C2	1.4497		1.2000	2.2634	2.1029	2.1029	2.1029
C3	2.6497	1.2000		1.0634	3.2055	3.2055	3.2055
H4	3.7131	2.2634	1.0634		4.2272	4.2272	4.2272
H5	1.0918	2.1029	3.2055	4.2272		1.7669	1.7669
H6	1.0918	2.1029	3.2055	4.2272	1.7669		1.7669
H7	1.0918	2.1029	3.2055	4.2272	1.7669	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.883
C2	C1	H6	110.883	C2	C1	H7	110.883
C2	C3	H4	180.000	H5	C1	H6	108.023
H5	C1	H7	108.023	H6	C1	H7	108.023

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: PBE1PBE/Def2TZVPP

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	-0.285
2	C	-0.296
3	C	0.033
4	H	0.199
5	H	0.117
6	H	0.117
7	H	0.117

	x	y	z	Total
	0.000	0.000	-0.843	0.843
CHELPG
AIM
ESP

<r²>	49.670
(<r²>)^1/2	7.048

All results from a given calculation for CH3CCH (propyne)

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CCH (propyne)