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	hartrees
Energy at 0K	-115.865893
Energy at 298.15K
HF Energy	-115.865893
Nuclear repulsion energy	58.660372

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	3512	3371	57.80	28.72	0.18	0.31
2	A₁	3063	2940	8.71	155.98	0.01	0.02
3	A₁	2265	2174	2.11	74.91	0.33	0.50
4	A₁	1468	1409	3.57	27.82	0.55	0.71
5	A₁	944	906	1.10	2.39	0.20	0.34
6	E	3133	3007	5.61	81.31	0.75	0.86
6	E	3133	3007	5.61	81.31	0.75	0.86
7	E	1545	1483	10.69	23.93	0.75	0.86
7	E	1545	1483	10.69	23.93	0.75	0.86
8	E	1103	1058	6.69	0.14	0.75	0.86
8	E	1103	1058	6.69	0.14	0.75	0.86
9	E	738	708	53.82	1.88	0.75	0.86
9	E	738	708	53.82	1.88	0.75	0.86
10	E	362	347	12.99	10.67	0.75	0.86
10	E	362	347	12.99	10.67	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.241
C2	0.000	0.000	0.217
C3	0.000	0.000	1.424
H4	0.000	0.000	2.486
H5	0.000	1.026	-1.629
H6	0.889	-0.513	-1.629
H7	-0.889	-0.513	-1.629

	C1	C2	C3	H4	H5	H6	H7
C1		1.4584	2.6648	3.7274	1.0968	1.0968	1.0968
C2	1.4584		1.2064	2.2690	2.1121	2.1121	2.1121
C3	2.6648	1.2064		1.0626	3.2204	3.2204	3.2204
H4	3.7274	2.2690	1.0626		4.2412	4.2412	4.2412
H5	1.0968	2.1121	3.2204	4.2412		1.7771	1.7771
H6	1.0968	2.1121	3.2204	4.2412	1.7771		1.7771
H7	1.0968	2.1121	3.2204	4.2412	1.7771	1.7771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.703
C2	C1	H6	110.703	C2	C1	H7	110.703
C2	C3	H4	180.000	H5	C1	H6	108.212
H5	C1	H7	108.212	H6	C1	H7	108.212

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: PBE1PBE/3-21G*

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	-0.731
2	C	0.071
3	C	-0.394
4	H	0.276
5	H	0.259
6	H	0.259
7	H	0.259

	x	y	z	Total
	0.000	0.000	-0.763	0.763
CHELPG
AIM
ESP

<r²>	49.864
(<r²>)^1/2	7.061

All results from a given calculation for CH3CCH (propyne)

using model chemistry: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)