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	hartrees
Energy at 0K	-116.706777
Energy at 298.15K
HF Energy	-116.706777
Nuclear repulsion energy	58.886132

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	3475	3475	62.23	27.60	0.22	0.35
2	A₁	3032	3032	16.78	227.16	0.01	0.03
3	A₁	2227	2227	9.10	136.90	0.21	0.34
4	A₁	1418	1418	0.01	12.43	0.44	0.61
5	A₁	943	943	0.31	3.57	0.06	0.12
6	E	3090	3090	7.28	78.26	0.75	0.86
6	E	3090	3090	7.28	78.26	0.75	0.86
7	E	1479	1479	8.10	8.42	0.75	0.86
7	E	1479	1479	8.10	8.42	0.75	0.86
8	E	1058	1058	0.31	0.11	0.75	0.86
8	E	1058	1058	0.31	0.11	0.75	0.86
9	E	673	673	50.67	3.78	0.75	0.86
9	E	673	673	50.67	3.78	0.75	0.86
10	E	349	349	10.23	6.91	0.75	0.86
10	E	349	349	10.23	6.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.237
C2	0.000	0.000	0.219
C3	0.000	0.000	1.418
H4	0.000	0.000	2.480
H5	0.000	1.019	-1.627
H6	0.883	-0.510	-1.627
H7	-0.883	-0.510	-1.627

	C1	C2	C3	H4	H5	H6	H7
C1		1.4553	2.6549	3.7162	1.0911	1.0911	1.0911
C2	1.4553		1.1997	2.2610	2.1078	2.1078	2.1078
C3	2.6549	1.1997		1.0613	3.2108	3.2108	3.2108
H4	3.7162	2.2610	1.0613		4.2307	4.2307	4.2307
H5	1.0911	2.1078	3.2108	4.2307		1.7652	1.7652
H6	1.0911	2.1078	3.2108	4.2307	1.7652		1.7652
H7	1.0911	2.1078	3.2108	4.2307	1.7652	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.933
C2	C1	H6	110.933	C2	C1	H7	110.933
C2	C3	H4	180.000	H5	C1	H6	107.971
H5	C1	H7	107.971	H6	C1	H7	107.971

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B3LYPultrafine/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	-0.265
2	C	-0.390
3	C	0.069
4	H	0.248
5	H	0.112
6	H	0.112
7	H	0.112

	x	y	z	Total
	0.000	0.000	-0.829	0.829
CHELPG
AIM
ESP

<r²>	49.926
(<r²>)^1/2	7.066

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CCH (propyne)