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	hartrees
Energy at 0K	-116.260615
Energy at 298.15K
HF Energy	-115.887776
Nuclear repulsion energy	58.798883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3544	3293	48.55
2	A₁	3126	2904	15.95
3	A₁	2295	2132	1.96
4	A₁	1482	1377	0.06
5	A₁	966	898	1.67
6	E	3201	2974	10.74
6	E	3201	2974	10.74
7	E	1546	1436	9.43
7	E	1546	1436	9.43
8	E	1092	1015	0.20
8	E	1092	1015	0.20
9	E	637	592	51.84
9	E	637	592	51.84
10	E	327	304	5.93
10	E	327	304	5.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.243
C2	0.000	0.000	0.222
C3	0.000	0.000	1.421
H4	0.000	0.000	2.482
H5	0.000	1.019	-1.626
H6	0.883	-0.510	-1.626
H7	-0.883	-0.510	-1.626

	C1	C2	C3	H4	H5	H6	H7
C1		1.4644	2.6633	3.7247	1.0891	1.0891	1.0891
C2	1.4644		1.1989	2.2603	2.1104	2.1104	2.1104
C3	2.6633	1.1989		1.0614	3.2129	3.2129	3.2129
H4	3.7247	2.2603	1.0614		4.2328	4.2328	4.2328
H5	1.0891	2.1104	3.2129	4.2328		1.7655	1.7655
H6	1.0891	2.1104	3.2129	4.2328	1.7655		1.7655
H7	1.0891	2.1104	3.2129	4.2328	1.7655	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.623
C2	C1	H6	110.623	C2	C1	H7	110.623
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: CID/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)