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	hartrees
Energy at 0K	-116.383280
Energy at 298.15K
HF Energy	-115.878227
Nuclear repulsion energy	58.513654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3513	3513
2	A₁	3078	3078
3	A₁	2203	2203
4	A₁	1431	1431
5	A₁	940	940
6	E	3155	3155
6	E	3155	3155
7	E	1504	1504
7	E	1504	1504
8	E	1062	1062
8	E	1062	1062
9	E	587	587
9	E	587	587
10	E	309	309
10	E	309	309

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.247
C2	0.000	0.000	0.219
C3	0.000	0.000	1.430
H4	0.000	0.000	2.493
H5	0.000	1.022	-1.634
H6	0.885	-0.511	-1.634
H7	-0.885	-0.511	-1.634

	C1	C2	C3	H4	H5	H6	H7
C1		1.4652	2.6763	3.7394	1.0933	1.0933	1.0933
C2	1.4652		1.2111	2.2742	2.1160	2.1160	2.1160
C3	2.6763	1.2111		1.0631	3.2298	3.2298	3.2298
H4	3.7394	2.2742	1.0631		4.2516	4.2516	4.2516
H5	1.0933	2.1160	3.2298	4.2516		1.7707	1.7707
H6	1.0933	2.1160	3.2298	4.2516	1.7707		1.7707
H7	1.0933	2.1160	3.2298	4.2516	1.7707	1.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.755
C2	C1	H6	110.755	C2	C1	H7	110.755
C2	C3	H4	180.000	H5	C1	H6	108.158
H5	C1	H7	108.158	H6	C1	H7	108.158

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CCSD(T)/6-31G(2df,p)

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)/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CCH (propyne)