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	hartrees
Energy at 0K	-116.535846
Energy at 298.15K
HF Energy	-116.535846
Nuclear repulsion energy	58.577726

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	3406	3364	59.99	31.26	0.21	0.34
2	A₁	2966	2930	16.44	246.35	0.02	0.04
3	A₁	2164	2138	11.54	146.63	0.22	0.36
4	A₁	1360	1343	0.07	16.34	0.43	0.60
5	A₁	939	928	0.07	3.45	0.05	0.10
6	E	3029	2993	5.49	82.79	0.75	0.86
6	E	3029	2993	5.49	82.79	0.75	0.86
7	E	1423	1406	8.56	9.05	0.75	0.86
7	E	1423	1406	8.56	9.05	0.75	0.86
8	E	1013	1001	0.56	0.08	0.75	0.86
8	E	1013	1001	0.56	0.08	0.75	0.86
9	E	620	613	50.16	2.74	0.75	0.86
9	E	620	613	50.16	2.75	0.75	0.86
10	E	334	329	8.86	6.49	0.75	0.86
10	E	334	329	8.86	6.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.239
C2	0.000	0.000	0.215
C3	0.000	0.000	1.426
H4	0.000	0.000	2.495
H5	0.000	1.026	-1.635
H6	0.889	-0.513	-1.635
H7	-0.889	-0.513	-1.635

	C1	C2	C3	H4	H5	H6	H7
C1		1.4534	2.6646	3.7342	1.0998	1.0998	1.0998
C2	1.4534		1.2112	2.2808	2.1148	2.1148	2.1148
C3	2.6646	1.2112		1.0696	3.2279	3.2279	3.2279
H4	3.7342	2.2808	1.0696		4.2556	4.2556	4.2556
H5	1.0998	2.1148	3.2279	4.2556		1.7772	1.7772
H6	1.0998	2.1148	3.2279	4.2556	1.7772		1.7772
H7	1.0998	2.1148	3.2279	4.2556	1.7772	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.096
C2	C1	H6	111.096	C2	C1	H7	111.096
C2	C3	H4	180.000	H5	C1	H6	107.799
H5	C1	H7	107.799	H6	C1	H7	107.799

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: PBEPBE/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	-0.266
2	C	-0.309
3	C	0.031
4	H	0.200
5	H	0.114
6	H	0.114
7	H	0.114

	x	y	z	Total
	0.000	0.000	-0.871	0.871
CHELPG
AIM
ESP

<r²>	50.245
(<r²>)^1/2	7.088

All results from a given calculation for CH3CCH (propyne)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CCH (propyne)