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	hartrees
Energy at 0K	-116.317940
Energy at 298.15K
HF Energy	-115.871011
Nuclear repulsion energy	57.819067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3458	3296
2	A₁	3053	2910
3	A₁	2164	2062
4	A₁	1406	1341
5	A₁	938	894
6	E	3139	2992
6	E	3139	2992
7	E	1474	1404
7	E	1473	1404
8	E	1050	1000
8	E	1049	1000
9	E	593	565
9	E	593	565
10	E	309	295
10	E	309	295

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.261
C2	0.000	0.000	0.218
C3	0.000	0.000	1.447
H4	0.000	0.000	2.526
H5	0.000	1.034	-1.650
H6	0.896	-0.517	-1.650
H7	-0.896	-0.517	-1.650

	C1	C2	C3	H4	H5	H6	H7
C1		1.4784	2.7083	3.7870	1.1050	1.1050	1.1050
C2	1.4784		1.2299	2.3086	2.1349	2.1349	2.1349
C3	2.7083	1.2299		1.0787	3.2656	3.2656	3.2656
H4	3.7870	2.3086	1.0787		4.3024	4.3024	4.3024
H5	1.1050	2.1349	3.2656	4.3024		1.7913	1.7913
H6	1.1050	2.1349	3.2656	4.3024	1.7913		1.7913
H7	1.1050	2.1349	3.2656	4.3024	1.7913	1.7913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.622
C2	C1	H6	110.622	C2	C1	H7	110.622
C2	C3	H4	180.000	H5	C1	H6	108.296
H5	C1	H7	108.296	H6	C1	H7	108.296

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: QCISD(T)/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: QCISD(T)/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)