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	hartrees
Energy at 0K	-116.553781
Energy at 298.15K
HF Energy	-116.553781
Nuclear repulsion energy	58.932508

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	3493	3354	68.21	25.49	0.18	0.31
2	A₁	3052	2930	14.33	222.49	0.01	0.02
3	A₁	2251	2162	9.53	134.23	0.23	0.37
4	A₁	1411	1355	0.33	14.61	0.54	0.70
5	A₁	961	923	0.26	2.89	0.09	0.17
6	E	3124	2999	5.59	81.24	0.75	0.86
6	E	3124	2999	5.59	81.24	0.75	0.86
7	E	1474	1416	10.23	10.95	0.75	0.86
7	E	1474	1416	10.23	10.95	0.75	0.86
8	E	1051	1009	0.71	0.07	0.75	0.86
8	E	1051	1009	0.71	0.07	0.75	0.86
9	E	671	644	54.15	5.58	0.75	0.86
9	E	671	644	54.15	5.58	0.75	0.86
10	E	350	336	11.60	11.22	0.75	0.86
10	E	350	336	11.60	11.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.234
C2	0.000	0.000	0.216
C3	0.000	0.000	1.416
H4	0.000	0.000	2.480
H5	0.000	1.021	-1.624
H6	0.884	-0.510	-1.624
H7	-0.884	-0.510	-1.624

	C1	C2	C3	H4	H5	H6	H7
C1		1.4496	2.6501	3.7135	1.0926	1.0926	1.0926
C2	1.4496		1.2005	2.2639	2.1036	2.1036	2.1036
C3	2.6501	1.2005		1.0634	3.2067	3.2067	3.2067
H4	3.7135	2.2639	1.0634		4.2284	4.2284	4.2284
H5	1.0926	2.1036	3.2067	4.2284		1.7679	1.7679
H6	1.0926	2.1036	3.2067	4.2284	1.7679		1.7679
H7	1.0926	2.1036	3.2067	4.2284	1.7679	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.903
C2	C1	H6	110.903	C2	C1	H7	110.903
C2	C3	H4	180.000	H5	C1	H6	108.002
H5	C1	H7	108.002	H6	C1	H7	108.002

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: HSEh1PBE/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	-0.487
2	C	-0.014
3	C	-0.125
4	H	0.160
5	H	0.155
6	H	0.155
7	H	0.155

	x	y	z	Total
	0.000	0.000	-0.843	0.843
CHELPG
AIM
ESP

<r²>	49.693
(<r²>)^1/2	7.049

All results from a given calculation for CH3CCH (propyne)

using model chemistry: HSEh1PBE/TZVP

States and conformations

All results from a given calculation for CH₃CCH (propyne)