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	hartrees
Energy at 0K	-116.542284
Energy at 298.15K
HF Energy	-116.542284
Nuclear repulsion energy	58.962654

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	3480	3480	65.79	25.35	0.26	0.41
2	A₁	3048	3048	14.14	230.17	0.02	0.04
3	A₁	2241	2241	11.32	169.71	0.15	0.26
4	A₁	1404	1404	0.05	11.32	0.44	0.61
5	A₁	961	961	0.19	5.27	0.02	0.05
6	E	3118	3118	4.15	73.71	0.75	0.86
6	E	3118	3118	4.15	73.72	0.75	0.86
7	E	1470	1470	10.13	5.82	0.75	0.86
7	E	1470	1470	10.13	5.83	0.75	0.86
8	E	1046	1046	0.42	0.35	0.75	0.86
8	E	1046	1046	0.42	0.35	0.75	0.86
9	E	680	680	49.97	3.74	0.75	0.86
9	E	680	680	49.97	3.74	0.75	0.86
10	E	351	351	10.28	3.75	0.75	0.86
10	E	351	351	10.28	3.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.233
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		1.4495	2.6489	3.7124	1.0917	1.0917	1.0917
C2	1.4495		1.1994	2.2629	2.1028	2.1028	2.1028
C3	2.6489	1.1994		1.0635	3.2049	3.2049	3.2049
H4	3.7124	2.2629	1.0635		4.2267	4.2267	4.2267
H5	1.0917	2.1028	3.2049	4.2267		1.7665	1.7665
H6	1.0917	2.1028	3.2049	4.2267	1.7665		1.7665
H7	1.0917	2.1028	3.2049	4.2267	1.7665	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.898
C2	C1	H6	110.898	C2	C1	H7	110.898
C2	C3	H4	180.000	H5	C1	H6	108.007
H5	C1	H7	108.007	H6	C1	H7	108.007

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: PBE1PBE/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	-0.445
2	C	0.188
3	C	-0.329
4	H	0.190
5	H	0.132
6	H	0.132
7	H	0.132

	x	y	z	Total
	0.000	0.000	-0.851	0.851
CHELPG
AIM
ESP

<r²>	49.699
(<r²>)^1/2	7.050

All results from a given calculation for CH3CCH (propyne)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CCH (propyne)