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	hartrees
Energy at 0K	-116.445323
Energy at 298.15K
HF Energy	-115.907784
Nuclear repulsion energy	58.447466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3454	3362
2	A₁	3042	2961
3	A₁	2125	2068
4	A₁	1416	1378
5	A₁	934	909
6	E	3120	3036
6	E	3120	3036
7	E	1494	1454
7	E	1494	1454
8	E	1059	1031
8	E	1059	1030
9	E	627	610
9	E	627	610
10	E	315	307
10	E	315	306

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.249
C2	0.000	0.000	0.216
C3	0.000	0.000	1.433
H4	0.000	0.000	2.496
H5	0.000	1.022	-1.633
H6	0.885	-0.511	-1.633
H7	-0.885	-0.511	-1.633

	C1	C2	C3	H4	H5	H6	H7
C1		1.4648	2.6812	3.7448	1.0918	1.0918	1.0918
C2	1.4648		1.2163	2.2800	2.1126	2.1126	2.1126
C3	2.6812	1.2163		1.0637	3.2311	3.2311	3.2311
H4	3.7448	2.2800	1.0637		4.2535	4.2535	4.2535
H5	1.0918	2.1126	3.2311	4.2535		1.7703	1.7703
H6	1.0918	2.1126	3.2311	4.2535	1.7703		1.7703
H7	1.0918	2.1126	3.2311	4.2535	1.7703	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.594
C2	C1	H6	110.594	C2	C1	H7	110.594
C2	C3	H4	180.000	H5	C1	H6	108.325
H5	C1	H7	108.325	H6	C1	H7	108.325

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP4/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: MP4/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)