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	hartrees
Energy at 0K	-116.496546
Energy at 298.15K
HF Energy	-115.911365
Nuclear repulsion energy	58.617335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3474	3474
2	A₁	3050	3050
3	A₁	2182	2182
4	A₁	1422	1422
5	A₁	938	938
6	E	3123	3123
6	E	3123	3123
7	E	1494	1494
7	E	1494	1494
8	E	1064	1064
8	E	1064	1064
9	E	665	665
9	E	665	665
10	E	340	340
10	E	340	340

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.246
C2	0.000	0.000	0.218
C3	0.000	0.000	1.428
H4	0.000	0.000	2.488
H5	0.000	1.020	-1.628
H6	0.883	-0.510	-1.628
H7	-0.883	-0.510	-1.628

	C1	C2	C3	H4	H5	H6	H7
C1		1.4644	2.6740	3.7348	1.0889	1.0889	1.0889
C2	1.4644		1.2095	2.2703	2.1093	2.1093	2.1093
C3	2.6740	1.2095		1.0608	3.2215	3.2215	3.2215
H4	3.7348	2.2703	1.0608		4.2411	4.2411	4.2411
H5	1.0889	2.1093	3.2215	4.2411		1.7662	1.7662
H6	1.0889	2.1093	3.2215	4.2411	1.7662		1.7662
H7	1.0889	2.1093	3.2215	4.2411	1.7662	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.534
C2	C1	H6	110.534	C2	C1	H7	110.534
C2	C3	H4	180.000	H5	C1	H6	108.388
H5	C1	H7	108.388	H6	C1	H7	108.388

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: QCISD(T)=FULL/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CCH (propyne)