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	hartrees
Energy at 0K	-116.543614
Energy at 298.15K
HF Energy	-116.409517
Nuclear repulsion energy	58.668670

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	3487	3487	46.45	31.57	0.28	0.44
2	A₁	3064	3064	18.89	180.30	0.01	0.01
3	A₁	2196	2196	2.71	85.53	0.29	0.45
4	A₁	1446	1446	0.00	15.16	0.57	0.72
5	A₁	945	945	0.98	3.27	0.18	0.30
6	E	3132	3132	12.36	84.59	0.75	0.86
6	E	3132	3132	12.36	84.59	0.75	0.86
7	E	1516	1516	8.78	13.34	0.75	0.86
7	E	1516	1516	8.78	13.34	0.75	0.86
8	E	1071	1071	0.59	0.00	0.75	0.86
8	E	1071	1071	0.59	0.00	0.75	0.86
9	E	588	588	52.30	1.23	0.75	0.86
9	E	588	588	52.30	1.23	0.75	0.86
10	E	306	306	4.29	10.50	0.75	0.86
10	E	306	306	4.29	10.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.242
C2	0.000	0.000	0.218
C3	0.000	0.000	1.425
H4	0.000	0.000	2.488
H5	0.000	1.020	-1.632
H6	0.883	-0.510	-1.632
H7	-0.883	-0.510	-1.632

	C1	C2	C3	H4	H5	H6	H7
C1		1.4602	2.6675	3.7302	1.0916	1.0916	1.0916
C2	1.4602		1.2073	2.2701	2.1125	2.1125	2.1125
C3	2.6675	1.2073		1.0628	3.2229	3.2229	3.2229
H4	3.7302	2.2701	1.0628		4.2445	4.2445	4.2445
H5	1.0916	2.1125	3.2229	4.2445		1.7659	1.7659
H6	1.0916	2.1125	3.2229	4.2445	1.7659		1.7659
H7	1.0916	2.1125	3.2229	4.2445	1.7659	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.929
C2	C1	H6	110.929	C2	C1	H7	110.929
C2	C3	H4	180.000	H5	C1	H6	107.975
H5	C1	H7	107.975	H6	C1	H7	107.975

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B2PLYP/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	-0.756
2	C	0.064
3	C	-0.293
4	H	0.247
5	H	0.246
6	H	0.246
7	H	0.246

	x	y	z	Total
	0.000	0.000	-0.708	0.708
CHELPG
AIM
ESP

<r²>	50.119
(<r²>)^1/2	7.079

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B2PLYP/6-311G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)