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	hartrees
Energy at 0K	-116.512052
Energy at 298.15K
HF Energy	-116.512052
Nuclear repulsion energy	58.668331

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	3503	3347	67.53	27.50	0.24	0.39
2	A₁	3063	2927	16.04	218.28	0.02	0.04
3	A₁	2249	2149	10.20	150.18	0.19	0.32
4	A₁	1413	1349	0.20	17.31	0.63	0.77
5	A₁	964	921	0.44	3.56	0.08	0.15
6	E	3143	3002	4.69	89.14	0.75	0.86
6	E	3143	3002	4.69	89.14	0.75	0.86
7	E	1478	1412	9.84	11.20	0.75	0.86
7	E	1478	1412	9.84	11.20	0.75	0.86
8	E	1051	1004	1.01	0.23	0.75	0.86
8	E	1051	1004	1.01	0.23	0.75	0.86
9	E	646	617	67.50	8.25	0.75	0.86
9	E	646	617	67.50	8.25	0.75	0.86
10	E	354	339	10.08	12.34	0.75	0.86
10	E	354	339	10.08	12.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.239
C2	0.000	0.000	0.215
C3	0.000	0.000	1.424
H4	0.000	0.000	2.491
H5	0.000	1.023	-1.630
H6	0.886	-0.511	-1.630
H7	-0.886	-0.511	-1.630

	C1	C2	C3	H4	H5	H6	H7
C1		1.4545	2.6638	3.7305	1.0947	1.0947	1.0947
C2	1.4545		1.2093	2.2760	2.1096	2.1096	2.1096
C3	2.6638	1.2093		1.0667	3.2211	3.2211	3.2211
H4	3.7305	2.2760	1.0667		4.2462	4.2462	4.2462
H5	1.0947	2.1096	3.2211	4.2462		1.7712	1.7712
H6	1.0947	2.1096	3.2211	4.2462	1.7712		1.7712
H7	1.0947	2.1096	3.2211	4.2462	1.7712	1.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.908
C2	C1	H6	110.908	C2	C1	H7	110.908
C2	C3	H4	180.000	H5	C1	H6	107.997
H5	C1	H7	107.997	H6	C1	H7	107.997

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: PBE1PBE/6-31+G**

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	-1.027
2	C	0.367
3	C	-0.173
4	H	0.230
5	H	0.201
6	H	0.201
7	H	0.201

	x	y	z	Total
	0.000	0.000	-0.851	0.851
CHELPG
AIM
ESP

<r²>	50.099
(<r²>)^1/2	7.078

All results from a given calculation for CH3CCH (propyne)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

All results from a given calculation for CH₃CCH (propyne)