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	hartrees
Energy at 0K	-116.567383
Energy at 298.15K
HF Energy	-116.427607
Nuclear repulsion energy	58.770144

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	3501	3342	59.97	30.79	0.19	0.32
2	A₁	3065	2925	17.11	208.84	0.01	0.02
3	A₁	2203	2103	4.83	104.88	0.22	0.37
4	A₁	1435	1370	0.01	12.47	0.55	0.71
5	A₁	944	901	0.74	3.15	0.10	0.19
6	E	3134	2991	8.38	77.44	0.75	0.86
6	E	3134	2991	8.38	77.44	0.75	0.86
7	E	1498	1429	8.65	11.13	0.75	0.86
7	E	1498	1429	8.65	11.13	0.75	0.86
8	E	1066	1018	0.09	0.01	0.75	0.86
8	E	1066	1018	0.09	0.01	0.75	0.86
9	E	606	579	57.27	3.26	0.75	0.86
9	E	606	579	57.28	3.26	0.75	0.86
10	E	296	282	5.37	12.74	0.75	0.86
10	E	296	282	5.37	12.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.240
C2	0.000	0.000	0.217
C3	0.000	0.000	1.423
H4	0.000	0.000	2.483
H5	0.000	1.019	-1.627
H6	0.883	-0.510	-1.627
H7	-0.883	-0.510	-1.627

	C1	C2	C3	H4	H5	H6	H7
C1		1.4576	2.6629	3.7237	1.0901	1.0901	1.0901
C2	1.4576		1.2054	2.2661	2.1073	2.1073	2.1073
C3	2.6629	1.2054		1.0607	3.2156	3.2156	3.2156
H4	3.7237	2.2661	1.0607		4.2351	4.2351	4.2351
H5	1.0901	2.1073	3.2156	4.2351		1.7651	1.7651
H6	1.0901	2.1073	3.2156	4.2351	1.7651		1.7651
H7	1.0901	2.1073	3.2156	4.2351	1.7651	1.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.793
C2	C1	H6	110.793	C2	C1	H7	110.793
C2	C3	H4	180.000	H5	C1	H6	108.118
H5	C1	H7	108.118	H6	C1	H7	108.118

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B2PLYP/TZVP

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	-0.444
2	C	-0.056
3	C	-0.089
4	H	0.165
5	H	0.141
6	H	0.141
7	H	0.141

	x	y	z	Total
	0.000	0.000	-0.773	0.773
CHELPG
AIM
ESP

<r²>	50.099
(<r²>)^1/2	7.078

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B2PLYP/TZVP

States and conformations

All results from a given calculation for CH₃CCH (propyne)