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	hartrees
Energy at 0K	-116.501143
Energy at 298.15K
HF Energy	-115.909125
Nuclear repulsion energy	58.723304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3439	3439
2	A₁	3060	3060
3	A₁	2186	2186
4	A₁	1374	1374
5	A₁	944	944
6	E	3117	3117
6	E	3117	3117
7	E	1495	1495
7	E	1495	1495
8	E	1060	1060
8	E	1060	1060
9	E	625	625
9	E	625	625
10	E	314	314
10	E	314	314

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	1.425
H4	0.000	0.000	2.485
H5	0.000	1.018	-1.629
H6	0.882	-0.509	-1.629
H7	-0.882	-0.509	-1.629

	C1	C2	C3	H4	H5	H6	H7
C1		1.4590	2.6665	3.7268	1.0890	1.0890	1.0890
C2	1.4590		1.2075	2.2678	2.1079	2.1079	2.1079
C3	2.6665	1.2075		1.0603	3.2185	3.2185	3.2185
H4	3.7268	2.2678	1.0603		4.2377	4.2377	4.2377
H5	1.0890	2.1079	3.2185	4.2377		1.7633	1.7633
H6	1.0890	2.1079	3.2185	4.2377	1.7633		1.7633
H7	1.0890	2.1079	3.2185	4.2377	1.7633	1.7633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.801
C2	C1	H6	110.801	C2	C1	H7	110.801
C2	C3	H4	180.000	H5	C1	H6	108.110
H5	C1	H7	108.110	H6	C1	H7	108.110

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CCSD(T)=FULL/daug-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: CCSD(T)=FULL/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)