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	hartrees
Energy at 0K	-116.472061
Energy at 298.15K
HF Energy	-115.912146
Nuclear repulsion energy	58.797803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3499	3499	53.02
2	A₁	3072	3072	14.46
3	A₁	2234	2234	3.53
4	A₁	1440	1440	0.12
5	A₁	949	949	0.85
6	E	3143	3143	6.63
6	E	3143	3143	6.63
7	E	1508	1508	7.60
7	E	1508	1508	7.60
8	E	1078	1078	0.10
8	E	1078	1078	0.10
9	E	698	698	46.10
9	E	698	698	46.10
10	E	353	353	9.71
10	E	353	353	9.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.243
C2	0.000	0.000	0.220
C3	0.000	0.000	1.422
H4	0.000	0.000	2.481
H5	0.000	1.018	-1.625
H6	0.881	-0.509	-1.625
H7	-0.881	-0.509	-1.625

	C1	C2	C3	H4	H5	H6	H7
C1		1.4625	2.6649	3.7239	1.0871	1.0871	1.0871
C2	1.4625		1.2024	2.2614	2.1065	2.1065	2.1065
C3	2.6649	1.2024		1.0590	3.2122	3.2122	3.2122
H4	3.7239	2.2614	1.0590		4.2300	4.2300	4.2300
H5	1.0871	2.1065	3.2122	4.2300		1.7630	1.7630
H6	1.0871	2.1065	3.2122	4.2300	1.7630		1.7630
H7	1.0871	2.1065	3.2122	4.2300	1.7630	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.564
C2	C1	H6	110.564	C2	C1	H7	110.564
C2	C3	H4	180.000	H5	C1	H6	108.357
H5	C1	H7	108.357	H6	C1	H7	108.357

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CCSD=FULL/Def2TZVPP

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: CCSD=FULL/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CCH (propyne)