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	hartrees
Energy at 0K	-116.411721
Energy at 298.15K
HF Energy	-115.908220
Nuclear repulsion energy	58.698452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3494	3289	52.94
2	A₁	3069	2888	14.93
3	A₁	2227	2096	2.78
4	A₁	1435	1350	0.20
5	A₁	946	891	0.93
6	E	3141	2957	7.42
6	E	3141	2957	7.42
7	E	1505	1416	7.20
7	E	1505	1416	7.20
8	E	1073	1010	0.09
8	E	1073	1010	0.09
9	E	655	617	44.58
9	E	655	617	44.58
10	E	338	318	7.45
10	E	338	318	7.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.245
C2	0.000	0.000	0.220
C3	0.000	0.000	1.424
H4	0.000	0.000	2.485
H5	0.000	1.020	-1.628
H6	0.883	-0.510	-1.628
H7	-0.883	-0.510	-1.628

	C1	C2	C3	H4	H5	H6	H7
C1		1.4646	2.6690	3.7300	1.0892	1.0892	1.0892
C2	1.4646		1.2044	2.2654	2.1105	2.1105	2.1105
C3	2.6690	1.2044		1.0610	3.2182	3.2182	3.2182
H4	3.7300	2.2654	1.0610		4.2379	4.2379	4.2379
H5	1.0892	2.1105	3.2182	4.2379		1.7659	1.7659
H6	1.0892	2.1105	3.2182	4.2379	1.7659		1.7659
H7	1.0892	2.1105	3.2182	4.2379	1.7659	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.607
C2	C1	H6	110.607	C2	C1	H7	110.607
C2	C3	H4	180.000	H5	C1	H6	108.312
H5	C1	H7	108.312	H6	C1	H7	108.312

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CCSD/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: CCSD/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)