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	hartrees
Energy at 0K	-116.446345
Energy at 298.15K
HF Energy	-116.352305
Nuclear repulsion energy	58.284585

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	3515	3515	47.04	37.43	0.20	0.33
2	A₁	3062	3062	20.35	168.65	0.00	0.01
3	A₁	2197	2197	0.88	62.11	0.31	0.48
4	A₁	1488	1488	0.19	25.40	0.55	0.71
5	A₁	947	947	1.95	3.84	0.22	0.36
6	E	3133	3133	15.24	84.57	0.75	0.86
6	E	3133	3133	15.24	84.57	0.75	0.86
7	E	1547	1547	8.66	24.37	0.75	0.86
7	E	1547	1547	8.66	24.37	0.75	0.86
8	E	1107	1107	2.14	0.08	0.75	0.86
8	E	1107	1107	2.14	0.08	0.75	0.86
9	E	620	620	65.75	0.62	0.75	0.86
9	E	620	620	65.75	0.62	0.75	0.86
10	E	306	306	3.07	11.62	0.75	0.86
10	E	306	306	3.07	11.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.250
C2	0.000	0.000	0.218
C3	0.000	0.000	1.438
H4	0.000	0.000	2.502
H5	0.000	1.021	-1.646
H6	0.885	-0.511	-1.646
H7	-0.885	-0.511	-1.646

	C1	C2	C3	H4	H5	H6	H7
C1		1.4676	2.6875	3.7518	1.0954	1.0954	1.0954
C2	1.4676		1.2199	2.2841	2.1250	2.1250	2.1250
C3	2.6875	1.2199		1.0642	3.2481	3.2481	3.2481
H4	3.7518	2.2841	1.0642		4.2715	4.2715	4.2715
H5	1.0954	2.1250	3.2481	4.2715		1.7691	1.7691
H6	1.0954	2.1250	3.2481	4.2715	1.7691		1.7691
H7	1.0954	2.1250	3.2481	4.2715	1.7691	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.182
C2	C1	H6	111.182	C2	C1	H7	111.182
C2	C3	H4	180.000	H5	C1	H6	107.707
H5	C1	H7	107.707	H6	C1	H7	107.707

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B2PLYP/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	-0.443
2	C	0.091
3	C	-0.417
4	H	0.246
5	H	0.174
6	H	0.174
7	H	0.174

	x	y	z	Total
	0.000	0.000	-0.686	0.686
CHELPG
AIM
ESP

<r²>	50.542
(<r²>)^1/2	7.109

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for CH₃CCH (propyne)