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	hartrees
Energy at 0K	-116.499223
Energy at 298.15K
HF Energy	-115.908995
Nuclear repulsion energy	58.736816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3463	3463
2	A₁	3055	3055
3	A₁	2184	2184
4	A₁	1413	1413
5	A₁	943	943
6	E	3116	3116
6	E	3116	3116
7	E	1502	1502
7	E	1502	1502
8	E	1066	1066
8	E	1065	1065
9	E	646	646
9	E	646	646
10	E	323	323
10	E	323	323

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.242
C2	0.000	0.000	0.217
C3	0.000	0.000	1.424
H4	0.000	0.000	2.483
H5	0.000	1.020	-1.626
H6	0.883	-0.510	-1.626
H7	-0.883	-0.510	-1.626

	C1	C2	C3	H4	H5	H6	H7
C1		1.4585	2.6662	3.7246	1.0894	1.0894	1.0894
C2	1.4585		1.2077	2.2660	2.1056	2.1056	2.1056
C3	2.6662	1.2077		1.0584	3.2159	3.2159	3.2159
H4	3.7246	2.2660	1.0584		4.2330	4.2330	4.2330
H5	1.0894	2.1056	3.2159	4.2330		1.7659	1.7659
H6	1.0894	2.1056	3.2159	4.2330	1.7659		1.7659
H7	1.0894	2.1056	3.2159	4.2330	1.7659	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.627
C2	C1	H6	110.627	C2	C1	H7	110.627
C2	C3	H4	180.000	H5	C1	H6	108.291
H5	C1	H7	108.291	H6	C1	H7	108.291

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: QCISD(T)=FULL/aug-cc-pVTZ

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: QCISD(T)=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)