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	hartrees
Energy at 0K	-116.284061
Energy at 298.15K
HF Energy	-115.861683
Nuclear repulsion energy	58.241666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3474	3343
2	A₁	3057	2941
3	A₁	2198	2115
4	A₁	1455	1400
5	A₁	945	910
6	E	3133	3014
6	E	3133	3014
7	E	1525	1468
7	E	1525	1467
8	E	1070	1029
8	E	1070	1029
9	E	502	483
9	E	501	482
10	E	221	213
10	E	221	213

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.252
C2	0.000	0.000	0.219
C3	0.000	0.000	1.437
H4	0.000	0.000	2.507
H5	0.000	1.026	-1.641
H6	0.889	-0.513	-1.641
H7	-0.889	-0.513	-1.641

	C1	C2	C3	H4	H5	H6	H7
C1		1.4711	2.6891	3.7591	1.0973	1.0973	1.0973
C2	1.4711		1.2180	2.2880	2.1240	2.1240	2.1240
C3	2.6891	1.2180		1.0700	3.2442	3.2442	3.2442
H4	3.7591	2.2880	1.0700		4.2727	4.2727	4.2727
H5	1.0973	2.1240	3.2442	4.2727		1.7775	1.7775
H6	1.0973	2.1240	3.2442	4.2727	1.7775		1.7775
H7	1.0973	2.1240	3.2442	4.2727	1.7775	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.735
C2	C1	H6	110.735	C2	C1	H7	110.735
C2	C3	H4	180.000	H5	C1	H6	108.178
H5	C1	H7	108.178	H6	C1	H7	108.178

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CCSD(T)/6-31G*

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(T)/6-31G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)