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	hartrees
Energy at 0K	-116.327940
Energy at 298.15K
HF Energy	-115.885630
Nuclear repulsion energy	58.285724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3443	3315
2	A₁	3034	2920
3	A₁	2168	2087
4	A₁	1438	1384
5	A₁	935	900
6	E	3108	2992
6	E	3108	2992
7	E	1505	1449
7	E	1505	1449
8	E	1052	1013
8	E	1052	1012
9	E	518	498
9	E	517	498
10	E	218	210
10	E	218	210

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.252
C2	0.000	0.000	0.219
C3	0.000	0.000	1.435
H4	0.000	0.000	2.504
H5	0.000	1.026	-1.638
H6	0.889	-0.513	-1.638
H7	-0.889	-0.513	-1.638

	C1	C2	C3	H4	H5	H6	H7
C1		1.4711	2.6875	3.7560	1.0965	1.0965	1.0965
C2	1.4711		1.2164	2.2850	2.1217	2.1217	2.1217
C3	2.6875	1.2164		1.0686	3.2402	3.2402	3.2402
H4	3.7560	2.2850	1.0686		4.2672	4.2672	4.2672
H5	1.0965	2.1217	3.2402	4.2672		1.7777	1.7777
H6	1.0965	2.1217	3.2402	4.2672	1.7777		1.7777
H7	1.0965	2.1217	3.2402	4.2672	1.7777	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.605
C2	C1	H6	110.605	C2	C1	H7	110.605
C2	C3	H4	180.000	H5	C1	H6	108.315
H5	C1	H7	108.315	H6	C1	H7	108.314

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CCSD(T)/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(T)/6-311G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)