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	hartrees
Energy at 0K	-116.592501
Energy at 298.15K
HF Energy	-116.433274
Nuclear repulsion energy	58.795051

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	3491	3491	58.53	31.84	0.21	0.35
2	A₁	3061	3061	15.62	216.15	0.01	0.02
3	A₁	2194	2194	5.88	112.27	0.21	0.34
4	A₁	1427	1427	0.07	9.41	0.46	0.63
5	A₁	945	945	0.53	4.27	0.08	0.14
6	E	3128	3128	6.56	72.91	0.75	0.86
6	E	3128	3128	6.56	72.91	0.75	0.86
7	E	1495	1495	7.98	8.02	0.75	0.86
7	E	1495	1495	7.98	8.02	0.75	0.86
8	E	1066	1066	0.20	0.09	0.75	0.86
8	E	1066	1066	0.20	0.09	0.75	0.86
9	E	663	663	49.68	3.34	0.75	0.86
9	E	663	663	49.68	3.34	0.75	0.86
10	E	342	342	9.27	6.84	0.75	0.86
10	E	342	342	9.27	6.84	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	1.422
H4	0.000	0.000	2.483
H5	0.000	1.018	-1.627
H6	0.882	-0.509	-1.627
H7	-0.882	-0.509	-1.627

	C1	C2	C3	H4	H5	H6	H7
C1		1.4572	2.6622	3.7226	1.0890	1.0890	1.0890
C2	1.4572		1.2051	2.2654	2.1062	2.1062	2.1062
C3	2.6622	1.2051		1.0603	3.2143	3.2143	3.2143
H4	3.7226	2.2654	1.0603		4.2334	4.2334	4.2334
H5	1.0890	2.1062	3.2143	4.2334		1.7632	1.7632
H6	1.0890	2.1062	3.2143	4.2334	1.7632		1.7632
H7	1.0890	2.1062	3.2143	4.2334	1.7632	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.797
C2	C1	H6	110.797	C2	C1	H7	110.797
C2	C3	H4	180.000	H5	C1	H6	108.113
H5	C1	H7	108.113	H6	C1	H7	108.113

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B2PLYP/Def2TZVPP

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	-0.280
2	C	-0.308
3	C	0.020
4	H	0.225
5	H	0.114
6	H	0.114
7	H	0.114

	x	y	z	Total
	0.000	0.000	-0.789	0.789
CHELPG
AIM
ESP

<r²>	50.061
(<r²>)^1/2	7.075

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CCH (propyne)