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	hartrees
Energy at 0K	-115.840275
Energy at 298.15K
HF Energy	-115.746730
Nuclear repulsion energy	58.453246

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	3509	3509	48.70	33.37	0.20	0.33
2	A₁	3073	3073	10.99	141.60	0.00	0.01
3	A₁	2211	2211	0.36	54.91	0.33	0.49
4	A₁	1492	1492	0.77	25.70	0.56	0.72
5	A₁	917	917	2.07	2.76	0.21	0.35
6	E	3134	3134	9.34	77.11	0.75	0.86
6	E	3134	3134	9.34	77.11	0.75	0.86
7	E	1573	1573	8.12	24.68	0.75	0.86
7	E	1573	1573	8.12	24.68	0.75	0.86
8	E	1119	1119	3.66	0.00	0.75	0.86
8	E	1119	1119	3.66	0.00	0.75	0.86
9	E	685	685	52.02	0.88	0.75	0.86
9	E	685	685	52.02	0.88	0.75	0.86
10	E	328	328	8.27	10.60	0.75	0.86
10	E	328	328	8.27	10.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.249
C2	0.000	0.000	0.220
C3	0.000	0.000	1.431
H4	0.000	0.000	2.492
H5	0.000	1.024	-1.636
H6	0.887	-0.512	-1.636
H7	-0.887	-0.512	-1.636

	C1	C2	C3	H4	H5	H6	H7
C1		1.4688	2.6803	3.7409	1.0945	1.0945	1.0945
C2	1.4688		1.2115	2.2721	2.1196	2.1196	2.1196
C3	2.6803	1.2115		1.0606	3.2338	3.2338	3.2338
H4	3.7409	2.2721	1.0606		4.2532	4.2532	4.2532
H5	1.0945	2.1196	3.2338	4.2532		1.7730	1.7730
H6	1.0945	2.1196	3.2338	4.2532	1.7730		1.7730
H7	1.0945	2.1196	3.2338	4.2532	1.7730	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.722
C2	C1	H6	110.722	C2	C1	H7	110.722
C2	C3	H4	180.000	H5	C1	H6	108.192
H5	C1	H7	108.192	H6	C1	H7	108.192

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B2PLYP/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	-0.634
2	C	0.060
3	C	-0.368
4	H	0.255
5	H	0.229
6	H	0.229
7	H	0.229

	x	y	z	Total
	0.000	0.000	-0.688	0.688
CHELPG
AIM
ESP

<r²>	50.336
(<r²>)^1/2	7.095

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B2PLYP/3-21G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)