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	hartrees
Energy at 0K	-116.310203
Energy at 298.15K
HF Energy	-115.886508
Nuclear repulsion energy	58.443853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3467	3306	41.81
2	A₁	3054	2912	16.81
3	A₁	2213	2110	1.20
4	A₁	1450	1383	0.08
5	A₁	946	902	1.57
6	E	3128	2982	11.28
6	E	3128	2982	11.28
7	E	1514	1444	9.04
7	E	1514	1444	9.04
8	E	1063	1013	0.17
8	E	1063	1013	0.17
9	E	558	532	52.82
9	E	558	532	52.82
10	E	269	256	1.91
10	E	269	256	1.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.249
C2	0.000	0.000	0.220
C3	0.000	0.000	1.430
H4	0.000	0.000	2.497
H5	0.000	1.025	-1.635
H6	0.887	-0.512	-1.635
H7	-0.887	-0.512	-1.635

	C1	C2	C3	H4	H5	H6	H7
C1		1.4693	2.6795	3.7463	1.0949	1.0949	1.0949
C2	1.4693		1.2102	2.2770	2.1193	2.1193	2.1193
C3	2.6795	1.2102		1.0668	3.2320	3.2320	3.2320
H4	3.7463	2.2770	1.0668		4.2573	4.2573	4.2573
H5	1.0949	2.1193	3.2320	4.2573		1.7748	1.7748
H6	1.0949	2.1193	3.2320	4.2573	1.7748		1.7748
H7	1.0949	2.1193	3.2320	4.2573	1.7748	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.634
C2	C1	H6	110.634	C2	C1	H7	110.634
C2	C3	H4	180.000	H5	C1	H6	108.284
H5	C1	H7	108.284	H6	C1	H7	108.284

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CCSD/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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All results from a given calculation for CH3CCH (propyne)

using model chemistry: CCSD/6-311G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)