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	hartrees
Energy at 0K	-116.443467
Energy at 298.15K
HF Energy	-115.908343
Nuclear repulsion energy	58.501627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3454	3339
2	A₁	3042	2941
3	A₁	2167	2095
4	A₁	1419	1372
5	A₁	934	903
6	E	3117	3013
6	E	3116	3013
7	E	1495	1446
7	E	1495	1446
8	E	1060	1025
8	E	1060	1025
9	E	636	615
9	E	636	615
10	E	318	307
10	E	318	307

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.248
C2	0.000	0.000	0.218
C3	0.000	0.000	1.430
H4	0.000	0.000	2.494
H5	0.000	1.022	-1.631
H6	0.885	-0.511	-1.631
H7	-0.885	-0.511	-1.631

	C1	C2	C3	H4	H5	H6	H7
C1		1.4663	2.6784	3.7422	1.0917	1.0917	1.0917
C2	1.4663		1.2122	2.2759	2.1132	2.1132	2.1132
C3	2.6784	1.2122		1.0637	3.2278	3.2278	3.2278
H4	3.7422	2.2759	1.0637		4.2502	4.2502	4.2502
H5	1.0917	2.1132	3.2278	4.2502		1.7706	1.7706
H6	1.0917	2.1132	3.2278	4.2502	1.7706		1.7706
H7	1.0917	2.1132	3.2278	4.2502	1.7706	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.552
C2	C1	H6	110.552	C2	C1	H7	110.552
C2	C3	H4	180.000	H5	C1	H6	108.369
H5	C1	H7	108.369	H6	C1	H7	108.369

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: QCISD(T)/aug-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: QCISD(T)/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)