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	hartrees
Energy at 0K	-115.875755
Energy at 298.15K
HF Energy	-115.875755
Nuclear repulsion energy	58.686492

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	3514	3373	57.29	28.51	0.18	0.31
2	A₁	3064	2941	8.98	155.92	0.01	0.02
3	A₁	2267	2176	2.13	75.32	0.33	0.49
4	A₁	1469	1410	3.45	28.13	0.55	0.71
5	A₁	945	907	1.07	2.35	0.20	0.33
6	E	3133	3007	5.81	81.40	0.75	0.86
6	E	3133	3007	5.81	81.40	0.75	0.86
7	E	1546	1484	10.65	23.93	0.75	0.86
7	E	1546	1484	10.65	23.93	0.75	0.86
8	E	1104	1059	6.75	0.13	0.75	0.86
8	E	1104	1059	6.75	0.13	0.75	0.86
9	E	737	707	53.65	1.84	0.75	0.86
9	E	737	707	53.65	1.84	0.75	0.86
10	E	361	347	12.71	10.61	0.75	0.86
10	E	361	347	12.71	10.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.240
C2	0.000	0.000	0.217
C3	0.000	0.000	1.423
H4	0.000	0.000	2.485
H5	0.000	1.026	-1.629
H6	0.888	-0.513	-1.629
H7	-0.888	-0.513	-1.629

	C1	C2	C3	H4	H5	H6	H7
C1		1.4575	2.6634	3.7256	1.0966	1.0966	1.0966
C2	1.4575		1.2059	2.2681	2.1116	2.1116	2.1116
C3	2.6634	1.2059		1.0622	3.2194	3.2194	3.2194
H4	3.7256	2.2681	1.0622		4.2398	4.2398	4.2398
H5	1.0966	2.1116	3.2194	4.2398		1.7762	1.7762
H6	1.0966	2.1116	3.2194	4.2398	1.7762		1.7763
H7	1.0966	2.1116	3.2194	4.2398	1.7762	1.7763

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	108.175
H5	C1	H7	108.175	H6	C1	H7	108.175

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: HSEh1PBE/3-21G*

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	-0.728
2	C	0.075
3	C	-0.392
4	H	0.273
5	H	0.257
6	H	0.257
7	H	0.257

	x	y	z	Total
	0.000	0.000	-0.763	0.763
CHELPG
AIM
ESP

<r²>	49.826
(<r²>)^1/2	7.059

All results from a given calculation for CH3CCH (propyne)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)