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	hartrees
Energy at 0K	-116.316555
Energy at 298.15K
HF Energy	-115.875875
Nuclear repulsion energy	57.939699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3469	3342	48.65
2	A₁	3053	2941	18.85
3	A₁	2194	2114	3.28
4	A₁	1407	1355	0.82
5	A₁	939	905	1.24
6	E	3133	3018	8.54
6	E	3133	3018	8.54
7	E	1473	1419	6.92
7	E	1473	1419	6.92
8	E	1050	1011	0.01
8	E	1050	1011	0.01
9	E	577	556	50.32
9	E	577	556	50.32
10	E	278	268	3.78
10	E	278	268	3.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.260
C2	0.000	0.000	0.219
C3	0.000	0.000	1.444
H4	0.000	0.000	2.519
H5	0.000	1.033	-1.645
H6	0.894	-0.516	-1.645
H7	-0.894	-0.516	-1.645

	C1	C2	C3	H4	H5	H6	H7
C1		1.4798	2.7044	3.7796	1.1022	1.1022	1.1022
C2	1.4798		1.2246	2.2998	2.1317	2.1317	2.1317
C3	2.7044	1.2246		1.0753	3.2574	3.2574	3.2574
H4	3.7796	2.2998	1.0753		4.2908	4.2908	4.2908
H5	1.1022	2.1317	3.2574	4.2908		1.7889	1.7889
H6	1.1022	2.1317	3.2574	4.2908	1.7889		1.7889
H7	1.1022	2.1317	3.2574	4.2908	1.7889	1.7889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.443
C2	C1	H6	110.443	C2	C1	H7	110.443
C2	C3	H4	180.000	H5	C1	H6	108.482
H5	C1	H7	108.482	H6	C1	H7	108.482

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CCSD/aug-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/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)