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	hartrees
Energy at 0K	-116.476246
Energy at 298.15K
HF Energy	-116.476246
Nuclear repulsion energy	58.589750

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	3531	3375	56.86	32.21	0.18	0.31
2	A₁	3063	2928	17.55	186.13	0.01	0.02
3	A₁	2261	2161	3.51	85.55	0.31	0.48
4	A₁	1470	1405	1.97	27.82	0.54	0.70
5	A₁	976	932	1.07	3.44	0.21	0.34
6	E	3144	3006	10.09	88.80	0.75	0.86
6	E	3144	3006	10.09	88.80	0.75	0.86
7	E	1526	1459	11.46	23.55	0.75	0.86
7	E	1526	1459	11.46	23.55	0.75	0.86
8	E	1098	1050	4.59	0.01	0.75	0.86
8	E	1098	1050	4.59	0.01	0.75	0.86
9	E	695	664	66.02	2.11	0.75	0.86
9	E	695	664	66.02	2.11	0.75	0.86
10	E	363	347	8.97	11.39	0.75	0.86
10	E	363	347	8.97	11.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.240
C2	0.000	0.000	0.215
C3	0.000	0.000	1.428
H4	0.000	0.000	2.492
H5	0.000	1.021	-1.637
H6	0.884	-0.511	-1.637
H7	-0.884	-0.511	-1.637

	C1	C2	C3	H4	H5	H6	H7
C1		1.4552	2.6675	3.7320	1.0957	1.0957	1.0957
C2	1.4552		1.2124	2.2768	2.1154	2.1154	2.1154
C3	2.6675	1.2124		1.0645	3.2307	3.2307	3.2307
H4	3.7320	2.2768	1.0645		4.2539	4.2539	4.2539
H5	1.0957	2.1154	3.2307	4.2539		1.7685	1.7685
H6	1.0957	2.1154	3.2307	4.2539	1.7685		1.7685
H7	1.0957	2.1154	3.2307	4.2539	1.7685	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.275
C2	C1	H6	111.275	C2	C1	H7	111.275
C2	C3	H4	180.000	H5	C1	H6	107.609
H5	C1	H7	107.609	H6	C1	H7	107.609

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: PBE1PBE/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	-0.544
2	C	0.113
3	C	-0.451
4	H	0.266
5	H	0.205
6	H	0.205
7	H	0.205

	x	y	z	Total
	0.000	0.000	-0.764	0.764
CHELPG
AIM
ESP

<r²>	49.919
(<r²>)^1/2	7.065

All results from a given calculation for CH3CCH (propyne)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for CH₃CCH (propyne)