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	hartrees
Energy at 0K	-116.616875
Energy at 298.15K
HF Energy	-116.616875
Nuclear repulsion energy	58.820555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3513	3377	61.11
2	A₁	3041	2924	16.80
3	A₁	2248	2161	4.40
4	A₁	1403	1349	0.15
5	A₁	957	920	0.26
6	E	3115	2995	7.01
6	E	3115	2995	7.01
7	E	1470	1413	6.75
7	E	1470	1413	6.75
8	E	1047	1006	0.99
8	E	1047	1006	0.99
9	E	634	610	46.97
9	E	634	610	46.97
10	E	343	330	4.87
10	E	343	330	4.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.235
C2	0.000	0.000	0.217
C3	0.000	0.000	1.420
H4	0.000	0.000	2.483
H5	0.000	1.022	-1.630
H6	0.885	-0.511	-1.630
H7	-0.885	-0.511	-1.630

	C1	C2	C3	H4	H5	H6	H7
C1		1.4523	2.6549	3.7180	1.0951	1.0951	1.0951
C2	1.4523		1.2027	2.2658	2.1104	2.1104	2.1104
C3	2.6549	1.2027		1.0631	3.2158	3.2158	3.2158
H4	3.7180	2.2658	1.0631		4.2374	4.2374	4.2374
H5	1.0951	2.1104	3.2158	4.2374		1.7695	1.7695
H6	1.0951	2.1104	3.2158	4.2374	1.7695		1.7695
H7	1.0951	2.1104	3.2158	4.2374	1.7695	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.106
C2	C1	H6	111.106	C2	C1	H7	111.106
C2	C3	H4	180.000	H5	C1	H6	107.788
H5	C1	H7	107.788	H6	C1	H7	107.788

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.553
2	C	0.276
3	C	-0.468
4	H	0.219
5	H	0.175
6	H	0.175
7	H	0.175

	x	y	z	Total
	0.000	0.000	-0.742	0.742
CHELPG
AIM
ESP

<r²>	49.486
(<r²>)^1/2	7.035

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CCH (propyne)