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	hartrees
Energy at 0K	-116.685667
Energy at 298.15K
HF Energy	-116.685667
Nuclear repulsion energy	58.713267

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	3470	3343	43.27	30.03	0.28	0.43
2	A₁	3032	2921	23.51	195.39	0.01	0.02
3	A₁	2216	2135	5.83	108.77	0.29	0.45
4	A₁	1433	1380	0.15	18.81	0.54	0.70
5	A₁	943	908	0.75	2.93	0.16	0.28
6	E	3095	2981	16.23	90.60	0.75	0.86
6	E	3095	2981	16.23	90.59	0.75	0.86
7	E	1508	1452	7.83	13.79	0.75	0.86
7	E	1508	1452	7.84	13.79	0.75	0.86
8	E	1066	1027	0.44	0.00	0.75	0.86
8	E	1066	1027	0.44	0.00	0.75	0.86
9	E	618	595	50.50	2.05	0.75	0.86
9	E	618	595	50.50	2.05	0.75	0.86
10	E	325	313	6.55	10.46	0.75	0.86
10	E	325	313	6.55	10.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.240
C2	0.000	0.000	0.218
C3	0.000	0.000	1.423
H4	0.000	0.000	2.487
H5	0.000	1.022	-1.631
H6	0.885	-0.511	-1.631
H7	-0.885	-0.511	-1.631

	C1	C2	C3	H4	H5	H6	H7
C1		1.4583	2.6629	3.7272	1.0938	1.0938	1.0938
C2	1.4583		1.2046	2.2689	2.1126	2.1126	2.1126
C3	2.6629	1.2046		1.0643	3.2201	3.2201	3.2201
H4	3.7272	2.2689	1.0643		4.2428	4.2428	4.2428
H5	1.0938	2.1126	3.2201	4.2428		1.7694	1.7694
H6	1.0938	2.1126	3.2201	4.2428	1.7694		1.7694
H7	1.0938	2.1126	3.2201	4.2428	1.7694	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.934
C2	C1	H6	110.934	C2	C1	H7	110.934
C2	C3	H4	180.000	H5	C1	H6	107.970
H5	C1	H7	107.970	H6	C1	H7	107.970

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: TPSSh/6-311G*

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	-0.743
2	C	0.098
3	C	-0.293
4	H	0.220
5	H	0.239
6	H	0.239
7	H	0.239

	x	y	z	Total
	0.000	0.000	-0.752	0.752
CHELPG
AIM
ESP

<r²>	49.912
(<r²>)^1/2	7.065

All results from a given calculation for CH3CCH (propyne)

using model chemistry: TPSSh/6-311G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)