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	hartrees
Energy at 0K	-116.288157
Energy at 298.15K
HF Energy	-115.869032
Nuclear repulsion energy	58.520554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3550	3317	50.31
2	A₁	3136	2930	15.88
3	A₁	2184	2041	0.22
4	A₁	1467	1370	0.54
5	A₁	962	898	1.24
6	E	3230	3018	8.87
6	E	3230	3018	8.87
7	E	1544	1443	5.69
7	E	1544	1443	5.69
8	E	1087	1015	0.62
8	E	1087	1015	0.62
9	E	561	524	49.78
9	E	561	524	49.78
10	E	287	268	0.70
10	E	287	268	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.246
C2	0.000	0.000	0.214
C3	0.000	0.000	1.433
H4	0.000	0.000	2.494
H5	0.000	1.017	-1.633
H6	0.881	-0.508	-1.633
H7	-0.881	-0.508	-1.633

	C1	C2	C3	H4	H5	H6	H7
C1		1.4607	2.6791	3.7403	1.0877	1.0877	1.0877
C2	1.4607		1.2184	2.2797	2.1084	2.1084	2.1084
C3	2.6791	1.2184		1.0612	3.2297	3.2297	3.2297
H4	3.7403	2.2797	1.0612		4.2501	4.2501	4.2501
H5	1.0877	2.1084	3.2297	4.2501		1.7612	1.7612
H6	1.0877	2.1084	3.2297	4.2501	1.7612		1.7612
H7	1.0877	2.1084	3.2297	4.2501	1.7612	1.7612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.805
C2	C1	H6	110.805	C2	C1	H7	110.805
C2	C3	H4	180.000	H5	C1	H6	108.106
H5	C1	H7	108.106	H6	C1	H7	108.106

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP2=FULL/6-31G**

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=FULL/6-31G**

States and conformations

All results from a given calculation for CH₃CCH (propyne)