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	hartrees
Energy at 0K	-116.471566
Energy at 298.15K
HF Energy	-115.909985
Nuclear repulsion energy	59.022858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3520	3520	57.81
2	A₁	3098	3098	12.59
3	A₁	2274	2274	6.12
4	A₁	1432	1432	0.04
5	A₁	962	962	0.57
6	E	3161	3161	4.69
6	E	3161	3161	4.69
7	E	1517	1517	8.51
7	E	1517	1517	8.51
8	E	1080	1080	0.07
8	E	1080	1080	0.07
9	E	687	687	46.01
9	E	687	687	46.01
10	E	344	344	8.53
10	E	344	344	8.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.237
C2	0.000	0.000	0.219
C3	0.000	0.000	1.416
H4	0.000	0.000	2.470
H5	0.000	1.016	-1.619
H6	0.880	-0.508	-1.619
H7	-0.880	-0.508	-1.619

	C1	C2	C3	H4	H5	H6	H7
C1		1.4555	2.6525	3.7072	1.0860	1.0860	1.0860
C2	1.4555		1.1971	2.2517	2.1003	2.1003	2.1003
C3	2.6525	1.1971		1.0546	3.2007	3.2007	3.2007
H4	3.7072	2.2517	1.0546		4.2141	4.2141	4.2141
H5	1.0860	2.1003	3.2007	4.2141		1.7604	1.7604
H6	1.0860	2.1003	3.2007	4.2141	1.7604		1.7604
H7	1.0860	2.1003	3.2007	4.2141	1.7604	1.7604

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	108.295
H5	C1	H7	108.295	H6	C1	H7	108.295

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP3=FULL/aug-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: MP3=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)