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	hartrees
Energy at 0K	-115.083354
Energy at 298.15K
HF Energy	-115.083354
Nuclear repulsion energy	58.366721

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	3732	3292	136.80	23.31	0.29	0.45
2	A₁	3345	2951	0.08	65.68	0.01	0.02
3	A₁	2467	2176	5.04	38.43	0.29	0.45
4	A₁	1570	1385	0.32	17.34	0.61	0.76
5	A₁	1009	890	1.59	3.14	0.30	0.46
6	E	3507	3093	0.78	38.15	0.75	0.86
6	E	3507	3093	0.78	38.15	0.75	0.86
7	E	1665	1468	6.50	17.72	0.75	0.86
7	E	1665	1468	6.50	17.72	0.75	0.86
8	E	1154	1018	4.69	0.03	0.75	0.86
8	E	1154	1018	4.69	0.03	0.75	0.86
9	E	772	681	19.20	0.03	0.75	0.86
9	E	772	681	19.20	0.03	0.75	0.86
10	E	366	323	3.27	4.91	0.75	0.86
10	E	366	323	3.27	4.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.252
C2	0.000	0.000	0.228
C3	0.000	0.000	1.427
H4	0.000	0.000	2.504
H5	0.000	1.030	-1.641
H6	0.892	-0.515	-1.641
H7	-0.892	-0.515	-1.641

	C1	C2	C3	H4	H5	H6	H7
C1		1.4806	2.6798	3.7568	1.1010	1.1010	1.1010
C2	1.4806		1.1992	2.2762	2.1345	2.1345	2.1345
C3	2.6798	1.1992		1.0770	3.2371	3.2371	3.2371
H4	3.7568	2.2762	1.0770		4.2719	4.2719	4.2719
H5	1.1010	2.1345	3.2371	4.2719		1.7840	1.7840
H6	1.1010	2.1345	3.2371	4.2719	1.7840		1.7840
H7	1.1010	2.1345	3.2371	4.2719	1.7840	1.7840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.689
C2	C1	H6	110.689	C2	C1	H7	110.689
C2	C3	H4	180.000	H5	C1	H6	108.226
H5	C1	H7	108.226	H6	C1	H7	108.226

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: PBE1PBE/STO-3G

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	-0.245
2	C	-0.041
3	C	-0.148
4	H	0.117
5	H	0.106
6	H	0.106
7	H	0.106

	x	y	z	Total
	0.000	0.000	-0.575	0.575
CHELPG
AIM
ESP

<r²>	49.582
(<r²>)^1/2	7.041

All results from a given calculation for CH3CCH (propyne)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for CH₃CCH (propyne)