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	hartrees
Energy at 0K	-116.096908
Energy at 298.15K
HF Energy	-115.829458
Nuclear repulsion energy	57.424907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3478	3357	33.54
2	A₁	3032	2927	26.81
3	A₁	2085	2013	0.88
4	A₁	1478	1427	1.77
5	A₁	914	882	3.00
6	E	3132	3023	20.83
6	E	3132	3023	20.83
7	E	1535	1482	11.93
7	E	1535	1482	11.93
8	E	1102	1064	1.27
8	E	1102	1064	1.27
9	E	639	617	67.25
9	E	639	617	67.25
10	E	308	297	8.19
10	E	308	297	8.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.274
C2	0.000	0.000	0.219
C3	0.000	0.000	1.463
H4	0.000	0.000	2.534
H5	0.000	1.033	-1.661
H6	0.894	-0.516	-1.661
H7	-0.894	-0.516	-1.661

	C1	C2	C3	H4	H5	H6	H7
C1		1.4923	2.7372	3.8079	1.1030	1.1030	1.1030
C2	1.4923		1.2449	2.3156	2.1448	2.1448	2.1448
C3	2.7372	1.2449		1.0707	3.2910	3.2910	3.2910
H4	3.8079	2.3156	1.0707		4.3207	4.3207	4.3207
H5	1.1030	2.1448	3.2910	4.3207		1.7885	1.7885
H6	1.1030	2.1448	3.2910	4.3207	1.7885		1.7885
H7	1.1030	2.1448	3.2910	4.3207	1.7885	1.7885

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: MP2/SDD

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: MP2/SDD

States and conformations

All results from a given calculation for CH₃CCH (propyne)