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	hartrees
Energy at 0K	-116.342928
Energy at 298.15K
HF Energy	-115.874995
Nuclear repulsion energy	57.827428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3454	3355
2	A₁	3036	2948
3	A₁	2151	2089
4	A₁	1393	1353
5	A₁	931	904
6	E	3118	3028
6	E	3117	3028
7	E	1464	1421
7	E	1463	1421
8	E	1039	1009
8	E	1039	1009
9	E	551	535
9	E	551	535
10	E	254	247
10	E	254	247

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.262
C2	0.000	0.000	0.217
C3	0.000	0.000	1.448
H4	0.000	0.000	2.524
H5	0.000	1.034	-1.647
H6	0.895	-0.517	-1.647
H7	-0.895	-0.517	-1.647

	C1	C2	C3	H4	H5	H6	H7
C1		1.4797	2.7101	3.7863	1.1032	1.1032	1.1032
C2	1.4797		1.2304	2.3065	2.1323	2.1323	2.1323
C3	2.7101	1.2304		1.0761	3.2634	3.2634	3.2634
H4	3.7863	2.3065	1.0761		4.2976	4.2976	4.2976
H5	1.1032	2.1323	3.2634	4.2976		1.7905	1.7905
H6	1.1032	2.1323	3.2634	4.2976	1.7905		1.7905
H7	1.1032	2.1323	3.2634	4.2976	1.7905	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.436
C2	C1	H6	110.436	C2	C1	H7	110.436
C2	C3	H4	180.000	H5	C1	H6	108.489
H5	C1	H7	108.489	H6	C1	H7	108.489

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

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)=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)