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	hartrees
Energy at 0K	-116.623539
Energy at 298.15K
HF Energy	-116.623539
Nuclear repulsion energy	58.665511

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	3428	3381	53.26	30.20	0.21	0.35
2	A₁	2976	2935	22.25	242.46	0.02	0.03
3	A₁	2173	2143	10.66	146.64	0.21	0.35
4	A₁	1384	1365	0.08	15.80	0.43	0.60
5	A₁	931	918	0.21	3.40	0.05	0.10
6	E	3037	2996	9.56	83.65	0.75	0.86
6	E	3037	2996	9.56	83.60	0.75	0.86
7	E	1448	1428	7.43	8.95	0.75	0.86
7	E	1448	1428	7.43	8.94	0.75	0.86
8	E	1032	1018	0.31	0.08	0.75	0.86
8	E	1032	1018	0.31	0.07	0.75	0.86
9	E	624	615	50.36	3.14	0.75	0.86
9	E	624	615	50.36	3.17	0.75	0.86
10	E	330	326	8.08	6.84	0.75	0.86
10	E	330	326	8.08	6.86	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.239
C2	0.000	0.000	0.216
C3	0.000	0.000	1.424
H4	0.000	0.000	2.490
H5	0.000	1.023	-1.632
H6	0.886	-0.512	-1.632
H7	-0.886	-0.512	-1.632

	C1	C2	C3	H4	H5	H6	H7
C1		1.4554	2.6633	3.7289	1.0960	1.0960	1.0960
C2	1.4554		1.2079	2.2735	2.1128	2.1128	2.1128
C3	2.6633	1.2079		1.0656	3.2231	3.2231	3.2231
H4	3.7289	2.2735	1.0656		4.2471	4.2471	4.2471
H5	1.0960	2.1128	3.2231	4.2471		1.7720	1.7720
H6	1.0960	2.1128	3.2231	4.2471	1.7720		1.7720
H7	1.0960	2.1128	3.2231	4.2471	1.7720	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.020
C2	C1	H6	111.020	C2	C1	H7	111.020
C2	C3	H4	180.000	H5	C1	H6	107.879
H5	C1	H7	107.879	H6	C1	H7	107.879

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B97D3/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	-0.205
2	C	-0.229
3	C	0.010
4	H	0.161
5	H	0.088
6	H	0.088
7	H	0.088

	x	y	z	Total
	0.000	0.000	-0.850	0.850
CHELPG
AIM
ESP

<r²>	50.118
(<r²>)^1/2	7.079

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B97D3/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CCH (propyne)