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	hartrees
Energy at 0K	-116.532950
Energy at 298.15K
HF Energy	-116.532950
Nuclear repulsion energy	58.875472

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	3354	63.32	26.84	0.26	0.41
2	A₁	3052	2928	14.91	204.58	0.01	0.02
3	A₁	2250	2159	7.20	111.56	0.29	0.45
4	A₁	1406	1349	0.15	14.95	0.55	0.71
5	A₁	964	925	0.28	3.08	0.16	0.27
6	E	3125	2998	7.04	85.65	0.75	0.86
6	E	3125	2998	7.04	85.65	0.75	0.86
7	E	1473	1413	9.78	12.02	0.75	0.86
7	E	1473	1413	9.78	12.02	0.75	0.86
8	E	1048	1006	1.23	0.08	0.75	0.86
8	E	1048	1006	1.23	0.08	0.75	0.86
9	E	679	651	46.27	2.63	0.75	0.86
9	E	679	651	46.27	2.63	0.75	0.86
10	E	346	332	10.23	9.66	0.75	0.86
10	E	346	332	10.23	9.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.235
C2	0.000	0.000	0.216
C3	0.000	0.000	1.418
H4	0.000	0.000	2.481
H5	0.000	1.022	-1.625
H6	0.885	-0.511	-1.625
H7	-0.885	-0.511	-1.625

	C1	C2	C3	H4	H5	H6	H7
C1		1.4515	2.6529	3.7167	1.0936	1.0936	1.0936
C2	1.4515		1.2014	2.2651	2.1059	2.1059	2.1059
C3	2.6529	1.2014		1.0637	3.2098	3.2098	3.2098
H4	3.7167	2.2651	1.0637		4.2318	4.2318	4.2318
H5	1.0936	2.1059	3.2098	4.2318		1.7697	1.7697
H6	1.0936	2.1059	3.2098	4.2318	1.7697		1.7697
H7	1.0936	2.1059	3.2098	4.2318	1.7697	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.889
C2	C1	H6	110.889	C2	C1	H7	110.889
C2	C3	H4	180.000	H5	C1	H6	108.017
H5	C1	H7	108.017	H6	C1	H7	108.017

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: PBE1PBE/6-311G**

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	-0.058
3	C	-0.185
4	H	0.105
5	H	0.155
6	H	0.155
7	H	0.155

	x	y	z	Total
	0.000	0.000	-0.807	0.807
CHELPG
AIM
ESP

<r²>	49.658
(<r²>)^1/2	7.047

All results from a given calculation for CH3CCH (propyne)

using model chemistry: PBE1PBE/6-311G**

States and conformations

All results from a given calculation for CH₃CCH (propyne)