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	hartrees
Energy at 0K	-116.294249
Energy at 298.15K
HF Energy	-115.872829
Nuclear repulsion energy	58.123516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3512	3329	55.43
2	A₁	3096	2935	16.83
3	A₁	2261	2143	1.99
4	A₁	1423	1349	1.03
5	A₁	959	909	0.90
6	E	3182	3016	7.71
6	E	3182	3016	7.71
7	E	1486	1408	7.02
7	E	1486	1408	7.02
8	E	1063	1007	0.36
8	E	1063	1007	0.36
9	E	651	617	39.33
9	E	651	617	39.33
10	E	336	318	6.43
10	E	336	318	6.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.255
C2	0.000	0.000	0.220
C3	0.000	0.000	1.438
H4	0.000	0.000	2.513
H5	0.000	1.031	-1.643
H6	0.893	-0.516	-1.643
H7	-0.893	-0.516	-1.643

	C1	C2	C3	H4	H5	H6	H7
C1		1.4745	2.6927	3.7677	1.1019	1.1019	1.1019
C2	1.4745		1.2181	2.2931	2.1294	2.1294	2.1294
C3	2.6927	1.2181		1.0750	3.2492	3.2492	3.2492
H4	3.7677	2.2931	1.0750		4.2823	4.2823	4.2823
H5	1.1019	2.1294	3.2492	4.2823		1.7859	1.7859
H6	1.1019	2.1294	3.2492	4.2823	1.7859		1.7859
H7	1.1019	2.1294	3.2492	4.2823	1.7859	1.7859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.652
C2	C1	H6	110.652	C2	C1	H7	110.652
C2	C3	H4	180.000	H5	C1	H6	108.265
H5	C1	H7	108.265	H6	C1	H7	108.265

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP3/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: MP3/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)