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	hartrees
Energy at 0K	-115.496243
Energy at 298.15K
HF Energy	-115.222259
Nuclear repulsion energy	58.053014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3488	3329	40.28
2	A₁	3085	2945	10.01
3	A₁	2142	2045	0.01
4	A₁	1501	1432	0.41
5	A₁	898	857	2.64
6	E	3151	3007	9.91
6	E	3151	3007	9.91
7	E	1589	1517	7.01
7	E	1589	1517	7.01
8	E	1122	1071	2.11
8	E	1122	1071	2.11
9	E	597	570	55.49
9	E	597	570	55.49
10	E	246	235	2.88
10	E	246	235	2.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.260
C2	0.000	0.000	0.221
C3	0.000	0.000	1.444
H4	0.000	0.000	2.508
H5	0.000	1.026	-1.646
H6	0.888	-0.513	-1.646
H7	-0.888	-0.513	-1.646

	C1	C2	C3	H4	H5	H6	H7
C1		1.4816	2.7042	3.7683	1.0958	1.0958	1.0958
C2	1.4816		1.2226	2.2867	2.1306	2.1306	2.1306
C3	2.7042	1.2226		1.0641	3.2559	3.2559	3.2559
H4	3.7683	2.2867	1.0641		4.2790	4.2790	4.2790
H5	1.0958	2.1306	3.2559	4.2790		1.7763	1.7763
H6	1.0958	2.1306	3.2559	4.2790	1.7763		1.7763
H7	1.0958	2.1306	3.2559	4.2790	1.7763	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.621
C2	C1	H6	110.621	C2	C1	H7	110.621
C2	C3	H4	180.000	H5	C1	H6	108.297
H5	C1	H7	108.297	H6	C1	H7	108.297

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

All results from a given calculation for CH₃CCH (propyne)