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	hartrees
Energy at 0K	-116.584672
Energy at 298.15K
HF Energy	-116.584672
Nuclear repulsion energy	58.345421

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	3438	3379	53.10	31.73	0.25	0.39
2	A₁	2983	2932	27.50	237.84	0.02	0.05
3	A₁	2173	2136	11.34	162.60	0.19	0.32
4	A₁	1388	1365	0.15	22.51	0.60	0.75
5	A₁	930	914	0.42	2.94	0.06	0.11
6	E	3052	3000	10.68	99.24	0.75	0.86
6	E	3052	3000	10.68	99.24	0.75	0.86
7	E	1454	1429	8.00	11.52	0.75	0.86
7	E	1454	1429	8.00	11.53	0.75	0.86
8	E	1033	1015	0.61	0.13	0.75	0.86
8	E	1033	1015	0.61	0.13	0.75	0.86
9	E	580	570	68.66	7.74	0.75	0.86
9	E	580	570	68.66	7.74	0.75	0.86
10	E	327	321	6.02	14.07	0.75	0.86
10	E	327	321	6.02	14.05	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	1.434
H4	0.000	0.000	2.503
H5	0.000	1.026	-1.641
H6	0.889	-0.513	-1.641
H7	-0.889	-0.513	-1.641

	C1	C2	C3	H4	H5	H6	H7
C1		1.4613	2.6796	3.7490	1.0994	1.0994	1.0994
C2	1.4613		1.2184	2.2878	2.1206	2.1206	2.1206
C3	2.6796	1.2184		1.0694	3.2409	3.2409	3.2409
H4	3.7490	2.2878	1.0694		4.2688	4.2688	4.2688
H5	1.0994	2.1206	3.2409	4.2688		1.7774	1.7774
H6	1.0994	2.1206	3.2409	4.2688	1.7774		1.7774
H7	1.0994	2.1206	3.2409	4.2688	1.7774	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.031
C2	C1	H6	111.031	C2	C1	H7	111.031
C2	C3	H4	180.000	H5	C1	H6	107.867
H5	C1	H7	107.867	H6	C1	H7	107.867

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B97D3/6-31+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	-0.999
2	C	0.496
3	C	-0.251
4	H	0.198
5	H	0.185
6	H	0.185
7	H	0.185

	x	y	z	Total
	0.000	0.000	-0.866	0.866
CHELPG
AIM
ESP

<r²>	50.621
(<r²>)^1/2	7.115

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for CH₃CCH (propyne)