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	hartrees
Energy at 0K	-116.536264
Energy at 298.15K
HF Energy	-116.536264
Nuclear repulsion energy	58.874231

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	3487	3346	49.68	26.31	0.27	0.42
2	A₁	3054	2930	18.17	192.63	0.01	0.02
3	A₁	2249	2158	6.57	109.96	0.29	0.45
4	A₁	1424	1367	0.22	17.06	0.56	0.72
5	A₁	963	924	0.42	2.98	0.17	0.29
6	E	3124	2997	10.35	87.26	0.75	0.86
6	E	3124	2997	10.35	87.26	0.75	0.86
7	E	1493	1433	9.87	13.02	0.75	0.86
7	E	1493	1433	9.87	13.02	0.75	0.86
8	E	1060	1017	1.24	0.03	0.75	0.86
8	E	1060	1017	1.24	0.03	0.75	0.86
9	E	632	607	50.39	2.51	0.75	0.86
9	E	632	607	50.39	2.51	0.75	0.86
10	E	339	326	8.30	10.14	0.75	0.86
10	E	339	326	8.30	10.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.235
C2	0.000	0.000	0.217
C3	0.000	0.000	1.418
H4	0.000	0.000	2.483
H5	0.000	1.020	-1.628
H6	0.884	-0.510	-1.628
H7	-0.884	-0.510	-1.628

	C1	C2	C3	H4	H5	H6	H7
C1		1.4513	2.6526	3.7172	1.0934	1.0934	1.0934
C2	1.4513		1.2013	2.2659	2.1078	2.1078	2.1078
C3	2.6526	1.2013		1.0646	3.2120	3.2120	3.2120
H4	3.7172	2.2659	1.0646		4.2350	4.2350	4.2350
H5	1.0934	2.1078	3.2120	4.2350		1.7671	1.7671
H6	1.0934	2.1078	3.2120	4.2350	1.7671		1.7671
H7	1.0934	2.1078	3.2120	4.2350	1.7671	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.073
C2	C1	H6	111.073	C2	C1	H7	111.073
C2	C3	H4	180.000	H5	C1	H6	107.823
H5	C1	H7	107.823	H6	C1	H7	107.823

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: HSEh1PBE/6-311G*

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	-0.796
2	C	0.093
3	C	-0.316
4	H	0.243
5	H	0.259
6	H	0.259
7	H	0.259

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

<r²>	49.689
(<r²>)^1/2	7.049

All results from a given calculation for CH3CCH (propyne)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)