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	hartrees
Energy at 0K	-116.701276
Energy at 298.15K
HF Energy	-116.701276
Nuclear repulsion energy	58.845261

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	3480	3353	65.54	26.44	0.19	0.32
2	A₁	3032	2921	17.25	221.98	0.01	0.02
3	A₁	2233	2151	8.22	131.65	0.23	0.37
4	A₁	1421	1369	0.02	15.47	0.52	0.69
5	A₁	942	907	0.44	2.58	0.09	0.16
6	E	3091	2978	8.35	83.17	0.75	0.86
6	E	3091	2978	8.35	83.17	0.75	0.86
7	E	1482	1428	9.00	11.32	0.75	0.86
7	E	1482	1428	9.00	11.32	0.75	0.86
8	E	1058	1020	0.40	0.04	0.75	0.86
8	E	1058	1020	0.40	0.04	0.75	0.86
9	E	661	637	54.16	5.48	0.75	0.86
9	E	661	637	54.16	5.48	0.75	0.86
10	E	344	331	10.80	11.41	0.75	0.86
10	E	344	331	10.80	11.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.237
C2	0.000	0.000	0.218
C3	0.000	0.000	1.419
H4	0.000	0.000	2.481
H5	0.000	1.020	-1.628
H6	0.884	-0.510	-1.628
H7	-0.884	-0.510	-1.628

	C1	C2	C3	H4	H5	H6	H7
C1		1.4557	2.6564	3.7184	1.0923	1.0923	1.0923
C2	1.4557		1.2007	2.2627	2.1091	2.1091	2.1091
C3	2.6564	1.2007		1.0620	3.2129	3.2129	3.2129
H4	3.7184	2.2627	1.0620		4.2334	4.2334	4.2334
H5	1.0923	2.1091	3.2129	4.2334		1.7671	1.7671
H6	1.0923	2.1091	3.2129	4.2334	1.7671		1.7671
H7	1.0923	2.1091	3.2129	4.2334	1.7671	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.931
C2	C1	H6	110.931	C2	C1	H7	110.931
C2	C3	H4	180.000	H5	C1	H6	107.972
H5	C1	H7	107.972	H6	C1	H7	107.973

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B3LYPultrafine/TZVP

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	-0.462
2	C	-0.059
3	C	-0.095
4	H	0.168
5	H	0.149
6	H	0.149
7	H	0.149

	x	y	z	Total
	0.000	0.000	-0.826	0.826
CHELPG
AIM
ESP

<r²>	49.971
(<r²>)^1/2	7.069

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for CH₃CCH (propyne)