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	hartrees
Energy at 0K	-116.408790
Energy at 298.15K
HF Energy	-115.908623
Nuclear repulsion energy	58.815059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3523	3328	57.34
2	A₁	3091	2921	12.84
3	A₁	2267	2142	4.13
4	A₁	1435	1356	0.08
5	A₁	955	902	0.71
6	E	3166	2991	6.00
6	E	3166	2991	6.00
7	E	1506	1423	7.68
7	E	1506	1423	7.68
8	E	1074	1015	0.13
8	E	1074	1015	0.13
9	E	667	630	45.70
9	E	667	630	45.70
10	E	344	325	7.99
10	E	344	325	7.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.242
C2	0.000	0.000	0.221
C3	0.000	0.000	1.421
H4	0.000	0.000	2.480
H5	0.000	1.018	-1.625
H6	0.882	-0.509	-1.625
H7	-0.882	-0.509	-1.625

	C1	C2	C3	H4	H5	H6	H7
C1		1.4630	2.6635	3.7229	1.0876	1.0876	1.0876
C2	1.4630		1.2005	2.2599	2.1079	2.1079	2.1079
C3	2.6635	1.2005		1.0594	3.2118	3.2118	3.2118
H4	3.7229	2.2599	1.0594		4.2299	4.2299	4.2299
H5	1.0876	2.1079	3.2118	4.2299		1.7634	1.7634
H6	1.0876	2.1079	3.2118	4.2299	1.7634		1.7634
H7	1.0876	2.1079	3.2118	4.2299	1.7634	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.601
C2	C1	H6	110.601	C2	C1	H7	110.601
C2	C3	H4	180.000	H5	C1	H6	108.318
H5	C1	H7	108.318	H6	C1	H7	108.318

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP3/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/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)