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	hartrees
Energy at 0K	-116.652114
Energy at 298.15K
HF Energy	-116.652114
Nuclear repulsion energy	58.934860

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	3474	3353	63.16	25.50	0.28	0.43
2	A₁	3037	2931	15.84	245.86	0.02	0.04
3	A₁	2230	2153	11.12	178.93	0.13	0.23
4	A₁	1403	1354	0.01	12.40	0.43	0.60
5	A₁	953	920	0.19	5.32	0.02	0.04
6	E	3103	2995	4.82	75.60	0.75	0.86
6	E	3103	2995	4.82	75.56	0.75	0.86
7	E	1469	1417	9.32	6.02	0.75	0.86
7	E	1469	1417	9.32	6.00	0.75	0.86
8	E	1048	1011	0.33	0.29	0.75	0.86
8	E	1048	1011	0.33	0.29	0.75	0.86
9	E	672	648	48.04	3.02	0.75	0.86
9	E	672	648	48.04	3.00	0.75	0.86
10	E	348	336	10.20	3.11	0.75	0.86
10	E	348	336	10.20	3.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.234
C2	0.000	0.000	0.216
C3	0.000	0.000	1.417
H4	0.000	0.000	2.479
H5	0.000	1.020	-1.624
H6	0.883	-0.510	-1.624
H7	-0.883	-0.510	-1.624

	C1	C2	C3	H4	H5	H6	H7
C1		1.4507	2.6507	3.7135	1.0918	1.0918	1.0918
C2	1.4507		1.2000	2.2628	2.1041	2.1041	2.1041
C3	2.6507	1.2000		1.0627	3.2070	3.2070	3.2070
H4	3.7135	2.2628	1.0627		4.2281	4.2281	4.2281
H5	1.0918	2.1041	3.2070	4.2281		1.7665	1.7665
H6	1.0918	2.1041	3.2070	4.2281	1.7665		1.7665
H7	1.0918	2.1041	3.2070	4.2281	1.7665	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.913
C2	C1	H6	110.913	C2	C1	H7	110.913
C2	C3	H4	180.000	H5	C1	H6	107.991
H5	C1	H7	107.991	H6	C1	H7	107.992

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B3PW91/aug-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	-0.647
2	C	0.781
3	C	-1.256
4	H	0.417
5	H	0.235
6	H	0.235
7	H	0.235

	x	y	z	Total
	0.000	0.000	-0.846	0.846
CHELPG
AIM
ESP

<r²>	49.709
(<r²>)^1/2	7.050

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)