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	hartrees
Energy at 0K	-116.524323
Energy at 298.15K
HF Energy	-116.524323
Nuclear repulsion energy	58.567452

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	3502	3370	65.77	26.92	0.26	0.42
2	A₁	3053	2938	16.51	251.10	0.02	0.04
3	A₁	2244	2159	10.96	176.67	0.14	0.25
4	A₁	1381	1329	0.01	10.79	0.45	0.62
5	A₁	965	929	0.29	5.91	0.03	0.05
6	E	3136	3017	4.91	76.72	0.75	0.86
6	E	3136	3017	4.91	76.71	0.75	0.86
7	E	1444	1390	9.41	5.99	0.75	0.86
7	E	1444	1390	9.41	5.99	0.75	0.86
8	E	1029	990	0.19	0.27	0.75	0.86
8	E	1029	990	0.19	0.27	0.75	0.86
9	E	627	603	52.50	3.09	0.75	0.86
9	E	627	603	52.50	3.10	0.75	0.86
10	E	329	316	7.94	4.23	0.75	0.86
10	E	329	316	7.94	4.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.241
C2	0.000	0.000	0.214
C3	0.000	0.000	1.426
H4	0.000	0.000	2.496
H5	0.000	1.027	-1.630
H6	0.890	-0.514	-1.630
H7	-0.890	-0.514	-1.630

	C1	C2	C3	H4	H5	H6	H7
C1		1.4556	2.6671	3.7369	1.0984	1.0984	1.0984
C2	1.4556		1.2116	2.2813	2.1113	2.1113	2.1113
C3	2.6671	1.2116		1.0697	3.2241	3.2241	3.2241
H4	3.7369	2.2813	1.0697		4.2517	4.2517	4.2517
H5	1.0984	2.1113	3.2241	4.2517		1.7792	1.7792
H6	1.0984	2.1113	3.2241	4.2517	1.7792		1.7792
H7	1.0984	2.1113	3.2241	4.2517	1.7792	1.7792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.738
C2	C1	H6	110.738	C2	C1	H7	110.738
C2	C3	H4	180.000	H5	C1	H6	108.176
H5	C1	H7	108.176	H6	C1	H7	108.176

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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	0.378
2	C	-0.758
3	C	1.169
4	H	-0.648
5	H	-0.047
6	H	-0.047
7	H	-0.047

	x	y	z	Total
	0.000	0.000	-0.852	0.852
CHELPG
AIM
ESP

<r²>	50.233
(<r²>)^1/2	7.088

All results from a given calculation for CH3CCH (propyne)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)