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	hartrees
Energy at 0K	-116.621526
Energy at 298.15K
HF Energy	-116.621526
Nuclear repulsion energy	58.680874

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	3425	3425	54.47	26.86	0.28	0.44
2	A₁	2976	2976	23.83	272.63	0.02	0.05
3	A₁	2170	2170	11.89	198.51	0.12	0.22
4	A₁	1380	1380	0.15	16.30	0.42	0.59
5	A₁	929	929	0.22	5.49	0.00	0.01
6	E	3036	3036	8.67	81.06	0.75	0.86
6	E	3036	3036	8.67	81.08	0.75	0.86
7	E	1447	1447	7.97	7.59	0.75	0.86
7	E	1447	1447	7.97	7.44	0.75	0.86
8	E	1032	1032	0.14	0.26	0.75	0.86
8	E	1032	1032	0.14	0.24	0.73	0.84
9	E	624	624	48.65	3.05	0.75	0.86
9	E	624	624	48.65	2.79	0.75	0.86
10	E	327	327	8.14	3.68	0.75	0.86
10	E	327	327	8.14	3.52	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	2.489
H5	0.000	1.023	-1.632
H6	0.886	-0.511	-1.632
H7	-0.886	-0.511	-1.632

	C1	C2	C3	H4	H5	H6	H7
C1		1.4552	2.6627	3.7279	1.0957	1.0957	1.0957
C2	1.4552		1.2075	2.2727	2.1122	2.1122	2.1122
C3	2.6627	1.2075		1.0652	3.2222	3.2222	3.2222
H4	3.7279	2.2727	1.0652		4.2458	4.2458	4.2458
H5	1.0957	2.1122	3.2222	4.2458		1.7717	1.7717
H6	1.0957	2.1122	3.2222	4.2458	1.7717		1.7717
H7	1.0957	2.1122	3.2222	4.2458	1.7717	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.010
C2	C1	H6	111.010	C2	C1	H7	111.010
C2	C3	H4	180.000	H5	C1	H6	107.890
H5	C1	H7	107.890	H6	C1	H7	107.890

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B97D3/daug-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	0.058
2	C	1.116
3	C	-1.427
4	H	0.572
5	H	-0.106
6	H	-0.106
7	H	-0.106

	x	y	z	Total
	0.000	0.000	-0.857	0.857
CHELPG
AIM
ESP

<r²>	50.161
(<r²>)^1/2	7.082

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)