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	hartrees
Energy at 0K	-116.602805
Energy at 298.15K
HF Energy	-116.429919
Nuclear repulsion energy	58.866893

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	3496	3340	58.68	29.53	0.33	0.50
2	A₁	3062	2925	15.55	208.73	0.01	0.02
3	A₁	2199	2101	4.97	100.88	0.25	0.40
4	A₁	1428	1364	0.06	10.28	0.45	0.62
5	A₁	946	904	0.51	3.90	0.10	0.18
6	E	3125	2986	7.04	75.28	0.75	0.86
6	E	3125	2986	7.04	75.28	0.75	0.86
7	E	1497	1431	7.76	8.45	0.75	0.86
7	E	1497	1431	7.76	8.45	0.75	0.86
8	E	1067	1019	0.36	0.12	0.75	0.86
8	E	1067	1019	0.36	0.12	0.75	0.86
9	E	660	630	46.21	2.25	0.75	0.86
9	E	660	630	46.21	2.25	0.75	0.86
10	E	340	325	8.12	6.78	0.75	0.86
10	E	340	325	8.12	6.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.238
C2	0.000	0.000	0.217
C3	0.000	0.000	1.421
H4	0.000	0.000	2.479
H5	0.000	1.017	-1.625
H6	0.881	-0.509	-1.625
H7	-0.881	-0.509	-1.625

	C1	C2	C3	H4	H5	H6	H7
C1		1.4555	2.6589	3.7171	1.0881	1.0881	1.0881
C2	1.4555		1.2034	2.2616	2.1042	2.1042	2.1042
C3	2.6589	1.2034		1.0583	3.2108	3.2108	3.2108
H4	3.7171	2.2616	1.0583		4.2278	4.2278	4.2278
H5	1.0881	2.1042	3.2108	4.2278		1.7616	1.7616
H6	1.0881	2.1042	3.2108	4.2278	1.7616		1.7616
H7	1.0881	2.1042	3.2108	4.2278	1.7616	1.7616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.808
C2	C1	H6	110.808	C2	C1	H7	110.808
C2	C3	H4	180.000	H5	C1	H6	108.101
H5	C1	H7	108.101	H6	C1	H7	108.102

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

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	-0.326
2	C	-0.030
3	C	-0.188
4	H	0.164
5	H	0.126
6	H	0.126
7	H	0.126

	x	y	z	Total
	0.000	0.000	-0.774	0.774
CHELPG
AIM
ESP

<r²>	49.903
(<r²>)^1/2	7.064

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)