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	hartrees
Energy at 0K	-116.414061
Energy at 298.15K
HF Energy	-115.911858
Nuclear repulsion energy	58.691898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3490	3490	52.63
2	A₁	3072	3072	14.83
3	A₁	2227	2227	3.38
4	A₁	1437	1437	0.19
5	A₁	946	946	0.92
6	E	3144	3144	6.96
6	E	3144	3144	6.96
7	E	1506	1506	7.45
7	E	1506	1506	7.45
8	E	1073	1073	0.05
8	E	1073	1073	0.05
9	E	676	676	46.94
9	E	676	676	46.94
10	E	344	344	8.88
10	E	344	344	8.88

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	1.425
H4	0.000	0.000	2.486
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	2.6694	3.7312	1.0891	1.0891	1.0891
C2	1.4646		1.2047	2.2665	2.1102	2.1102	2.1102
C3	2.6694	1.2047		1.0618	3.2180	3.2180	3.2180
H4	3.7312	2.2665	1.0618		4.2385	4.2385	4.2385
H5	1.0891	2.1102	3.2180	4.2385		1.7660	1.7660
H6	1.0891	2.1102	3.2180	4.2385	1.7660		1.7660
H7	1.0891	2.1102	3.2180	4.2385	1.7660	1.7660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.582
C2	C1	H6	110.582	C2	C1	H7	110.582
C2	C3	H4	180.000	H5	C1	H6	108.338
H5	C1	H7	108.338	H6	C1	H7	108.338

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CCSD/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/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CCH (propyne)