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	hartrees
Energy at 0K	-115.910691
Energy at 298.15K
HF Energy	-115.910691
Nuclear repulsion energy	59.221872

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	3616	3271	64.75	17.95	0.39	0.56
2	A₁	3177	2874	20.29	207.93	0.01	0.02
3	A₁	2382	2155	6.30	167.80	0.09	0.17
4	A₁	1532	1386	1.04	4.52	0.52	0.68
5	A₁	972	880	2.14	8.76	0.05	0.09
6	E	3240	2931	11.63	66.30	0.75	0.86
6	E	3240	2931	11.63	66.30	0.75	0.86
7	E	1597	1445	8.33	5.30	0.75	0.86
7	E	1597	1445	8.33	5.30	0.75	0.86
8	E	1153	1043	0.00	0.33	0.75	0.86
8	E	1153	1043	0.00	0.33	0.75	0.86
9	E	806	729	52.19	4.24	0.75	0.86
9	E	806	729	52.19	4.24	0.75	0.86
10	E	390	353	13.27	3.55	0.75	0.86
10	E	390	353	13.27	3.55	0.75	0.86

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	1.409
H4	0.000	0.000	2.462
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		1.4642	2.6461	3.6998	1.0819	1.0819	1.0819
C2	1.4642		1.1819	2.2356	2.1028	2.1028	2.1028
C3	2.6461	1.1819		1.0537	3.1897	3.1897	3.1897
H4	3.6998	2.2356	1.0537		4.2021	4.2021	4.2021
H5	1.0819	2.1028	3.1897	4.2021		1.7557	1.7557
H6	1.0819	2.1028	3.1897	4.2021	1.7557		1.7557
H7	1.0819	2.1028	3.1897	4.2021	1.7557	1.7557

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/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	-1.176
2	C	1.382
3	C	-1.768
4	H	1.133
5	H	0.143
6	H	0.143
7	H	0.143

	x	y	z	Total
	0.000	0.000	-0.784	0.784
CHELPG
AIM
ESP

<r²>	49.563
(<r²>)^1/2	7.040

All results from a given calculation for CH3CCH (propyne)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)