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	hartrees
Energy at 0K	-116.326475
Energy at 298.15K
HF Energy	-115.876602
Nuclear repulsion energy	58.008687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3474	3474	49.90
2	A₁	3055	3055	18.74
3	A₁	2198	2198	3.37
4	A₁	1410	1410	0.77
5	A₁	941	941	1.14
6	E	3136	3136	8.47
6	E	3136	3136	8.47
7	E	1478	1478	6.94
7	E	1478	1478	6.94
8	E	1050	1050	0.01
8	E	1050	1050	0.01
9	E	589	589	49.19
9	E	589	589	49.19
10	E	284	284	4.07
10	E	284	284	4.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.259
C2	0.000	0.000	0.219
C3	0.000	0.000	1.442
H4	0.000	0.000	2.516
H5	0.000	1.032	-1.644
H6	0.893	-0.516	-1.644
H7	-0.893	-0.516	-1.644

	C1	C2	C3	H4	H5	H6	H7
C1		1.4779	2.7013	3.7747	1.1009	1.1009	1.1009
C2	1.4779		1.2233	2.2968	2.1291	2.1291	2.1291
C3	2.7013	1.2233		1.0734	3.2537	3.2537	3.2537
H4	3.7747	2.2968	1.0734		4.2853	4.2853	4.2853
H5	1.1009	2.1291	3.2537	4.2853		1.7866	1.7866
H6	1.1009	2.1291	3.2537	4.2853	1.7866		1.7866
H7	1.1009	2.1291	3.2537	4.2853	1.7866	1.7866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.448
C2	C1	H6	110.448	C2	C1	H7	110.448
C2	C3	H4	180.000	H5	C1	H6	108.477
H5	C1	H7	108.477	H6	C1	H7	108.477

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CCSD=FULL/daug-cc-pVDZ

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/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)