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	hartrees
Energy at 0K	-116.465103
Energy at 298.15K
HF Energy	-116.465103
Nuclear repulsion energy	58.178881

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	3442	3395	50.56	35.43	0.19	0.32
2	A₁	2974	2933	22.22	200.29	0.01	0.03
3	A₁	2183	2152	4.04	93.90	0.31	0.47
4	A₁	1422	1402	0.75	35.60	0.52	0.68
5	A₁	948	935	0.67	2.59	0.20	0.33
6	E	3048	3006	12.65	94.04	0.75	0.86
6	E	3048	3006	12.65	94.04	0.75	0.86
7	E	1481	1460	10.05	24.75	0.75	0.86
7	E	1481	1460	10.05	24.75	0.75	0.86
8	E	1061	1047	4.71	0.01	0.75	0.86
8	E	1061	1047	4.71	0.01	0.75	0.86
9	E	607	599	64.43	0.82	0.75	0.86
9	E	607	599	64.43	0.82	0.75	0.86
10	E	337	332	4.59	10.69	0.75	0.86
10	E	337	332	4.59	10.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.246
C2	0.000	0.000	0.215
C3	0.000	0.000	1.438
H4	0.000	0.000	2.510
H5	0.000	1.028	-1.651
H6	0.890	-0.514	-1.651
H7	-0.890	-0.514	-1.651

	C1	C2	C3	H4	H5	H6	H7
C1		1.4610	2.6844	3.7564	1.1048	1.1048	1.1048
C2	1.4610		1.2234	2.2954	2.1300	2.1300	2.1300
C3	2.6844	1.2234		1.0720	3.2556	3.2556	3.2556
H4	3.7564	2.2954	1.0720		4.2861	4.2861	4.2861
H5	1.1048	2.1300	3.2556	4.2861		1.7806	1.7806
H6	1.1048	2.1300	3.2556	4.2861	1.7806		1.7806
H7	1.1048	2.1300	3.2556	4.2861	1.7806	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.480
C2	C1	H6	111.480	C2	C1	H7	111.480
C2	C3	H4	180.000	H5	C1	H6	107.390
H5	C1	H7	107.390	H6	C1	H7	107.390

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: PBEPBE/6-31G

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	-0.541
2	C	0.167
3	C	-0.419
4	H	0.222
5	H	0.191
6	H	0.191
7	H	0.191

	x	y	z	Total
	0.000	0.000	-0.778	0.778
CHELPG
AIM
ESP

<r²>	50.466
(<r²>)^1/2	7.104

All results from a given calculation for CH3CCH (propyne)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for CH₃CCH (propyne)