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	hartrees
Energy at 0K	-116.491171
Energy at 298.15K
HF Energy	-116.491171
Nuclear repulsion energy	58.326735

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	3426	3379	56.64	35.94	0.20	0.34
2	A₁	2975	2934	19.04	197.27	0.01	0.03
3	A₁	2184	2154	4.75	102.20	0.30	0.46
4	A₁	1372	1353	0.12	29.01	0.51	0.67
5	A₁	944	932	0.31	2.92	0.21	0.34
6	E	3046	3004	8.31	91.97	0.75	0.86
6	E	3046	3004	8.31	91.97	0.75	0.86
7	E	1439	1419	6.80	20.62	0.75	0.86
7	E	1439	1419	6.80	20.62	0.75	0.86
8	E	1019	1005	2.43	0.02	0.75	0.86
8	E	1019	1005	2.43	0.02	0.75	0.86
9	E	557	549	50.97	0.05	0.75	0.86
9	E	557	549	50.97	0.05	0.75	0.86
10	E	325	321	1.94	8.92	0.75	0.86
10	E	325	321	1.94	8.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.243
C2	0.000	0.000	0.214
C3	0.000	0.000	1.433
H4	0.000	0.000	2.506
H5	0.000	1.028	-1.644
H6	0.890	-0.514	-1.644
H7	-0.890	-0.514	-1.644

	C1	C2	C3	H4	H5	H6	H7
C1		1.4576	2.6764	3.7491	1.1034	1.1034	1.1034
C2	1.4576		1.2188	2.2915	2.1238	2.1238	2.1238
C3	2.6764	1.2188		1.0727	3.2444	3.2444	3.2444
H4	3.7491	2.2915	1.0727		4.2753	4.2753	4.2753
H5	1.1034	2.1238	3.2444	4.2753		1.7805	1.7805
H6	1.1034	2.1238	3.2444	4.2753	1.7805		1.7805
H7	1.1034	2.1238	3.2444	4.2753	1.7805	1.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.302
C2	C1	H6	111.302	C2	C1	H7	111.302
C2	C3	H4	180.000	H5	C1	H6	107.580
H5	C1	H7	107.580	H6	C1	H7	107.580

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: PBEPBEultrafine/6-31G**

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	-0.488
2	C	0.263
3	C	-0.405
4	H	0.152
5	H	0.159
6	H	0.159
7	H	0.159

	x	y	z	Total
	0.000	0.000	-0.763	0.763
CHELPG
AIM
ESP

<r²>	50.183
(<r²>)^1/2	7.084

All results from a given calculation for CH3CCH (propyne)

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

All results from a given calculation for CH₃CCH (propyne)