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	hartrees
Energy at 0K	-116.351882
Energy at 298.15K
HF Energy	-115.909162
Nuclear repulsion energy	59.060220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3570	3308	60.80
2	A₁	3139	2908	13.83
3	A₁	2308	2139	3.89
4	A₁	1470	1362	0.16
5	A₁	969	897	0.99
6	E	3214	2977	6.74
6	E	3214	2977	6.74
7	E	1539	1426	7.80
7	E	1539	1426	7.80
8	E	1101	1020	0.14
8	E	1101	1020	0.14
9	E	716	664	45.72
9	E	716	664	45.72
10	E	363	336	9.49
10	E	363	336	9.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.238
C2	0.000	0.000	0.221
C3	0.000	0.000	1.415
H4	0.000	0.000	2.470
H5	0.000	1.014	-1.619
H6	0.878	-0.507	-1.619
H7	-0.878	-0.507	-1.619

	C1	C2	C3	H4	H5	H6	H7
C1		1.4593	2.6526	3.7082	1.0835	1.0835	1.0835
C2	1.4593		1.1933	2.2489	2.1011	2.1011	2.1011
C3	2.6526	1.1933		1.0557	3.1984	3.1984	3.1984
H4	3.7082	2.2489	1.0557		4.2129	4.2129	4.2129
H5	1.0835	2.1011	3.1984	4.2129		1.7569	1.7569
H6	1.0835	2.1011	3.1984	4.2129	1.7569		1.7569
H7	1.0835	2.1011	3.1984	4.2129	1.7569	1.7569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.575
C2	C1	H6	110.575	C2	C1	H7	110.575
C2	C3	H4	180.000	H5	C1	H6	108.345
H5	C1	H7	108.345	H6	C1	H7	108.345

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CID/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: CID/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)