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	hartrees
Energy at 0K	-116.648226
Energy at 298.15K
HF Energy	-116.648226
Nuclear repulsion energy	58.524487

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	3404	3404	56.96	31.14	0.22	0.35
2	A₁	2955	2955	20.30	243.51	0.02	0.03
3	A₁	2154	2154	9.78	143.38	0.21	0.35
4	A₁	1382	1382	0.08	17.24	0.42	0.59
5	A₁	918	918	0.23	2.98	0.05	0.10
6	E	3005	3005	8.97	85.00	0.75	0.86
6	E	3005	3005	8.97	84.99	0.75	0.86
7	E	1443	1443	7.28	9.46	0.75	0.86
7	E	1443	1443	7.28	9.46	0.75	0.86
8	E	1031	1031	0.27	0.05	0.75	0.86
8	E	1031	1031	0.27	0.05	0.75	0.86
9	E	622	622	50.66	3.03	0.75	0.86
9	E	622	622	50.66	3.03	0.75	0.86
10	E	331	331	8.41	6.95	0.75	0.86
10	E	331	331	8.41	6.94	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.243
C2	0.000	0.000	0.218
C3	0.000	0.000	1.428
H4	0.000	0.000	2.494
H5	0.000	1.024	-1.638
H6	0.887	-0.512	-1.638
H7	-0.887	-0.512	-1.638

	C1	C2	C3	H4	H5	H6	H7
C1		1.4607	2.6704	3.7371	1.0982	1.0982	1.0982
C2	1.4607		1.2097	2.2763	2.1203	2.1203	2.1203
C3	2.6704	1.2097		1.0666	3.2327	3.2327	3.2327
H4	3.7371	2.2763	1.0666		4.2578	4.2578	4.2578
H5	1.0982	2.1203	3.2327	4.2578		1.7745	1.7745
H6	1.0982	2.1203	3.2327	4.2578	1.7745		1.7745
H7	1.0982	2.1203	3.2327	4.2578	1.7745	1.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.116
C2	C1	H6	111.116	C2	C1	H7	111.116
C2	C3	H4	180.000	H5	C1	H6	107.778
H5	C1	H7	107.778	H6	C1	H7	107.778

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: BLYP/Def2TZVPP

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	-0.249
2	C	-0.394
3	C	0.070
4	H	0.246
5	H	0.109
6	H	0.109
7	H	0.109

	x	y	z	Total
	0.000	0.000	-0.847	0.847
CHELPG
AIM
ESP

<r²>	50.504
(<r²>)^1/2	7.107

All results from a given calculation for CH3CCH (propyne)

using model chemistry: BLYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CCH (propyne)