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	hartrees
Energy at 0K	-116.256236
Energy at 298.15K	-116.258407
HF Energy	-115.861910
Nuclear repulsion energy	58.433919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3527	3323	49.38
2	A₁	3110	2930	13.47
3	A₁	2183	2057	0.21
4	A₁	1473	1388	0.03
5	A₁	962	906	1.35
6	E	3197	3012	7.72
6	E	3197	3012	7.72
7	E	1546	1457	7.14
7	E	1546	1457	7.14
8	E	1086	1023	0.98
8	E	1086	1023	0.98
9	E	525	494	54.91
9	E	525	494	54.91
10	E	252	237	0.00
10	E	252	237	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.248
C2	0.000	0.000	0.215
C3	0.000	0.000	1.433
H4	0.000	0.000	2.500
H5	0.000	1.022	-1.634
H6	0.885	-0.511	-1.634
H7	-0.885	-0.511	-1.634

	C1	C2	C3	H4	H5	H6	H7
C1		1.4626	2.6809	3.7472	1.0928	1.0928	1.0928
C2	1.4626		1.2183	2.2846	2.1129	2.1129	2.1129
C3	2.6809	1.2183		1.0663	3.2333	3.2333	3.2333
H4	3.7472	2.2846	1.0663		4.2583	4.2583	4.2583
H5	1.0928	2.1129	3.2333	4.2583		1.7705	1.7705
H6	1.0928	2.1129	3.2333	4.2583	1.7705		1.7705
H7	1.0928	2.1129	3.2333	4.2583	1.7705	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.718
C2	C1	H6	110.718	C2	C1	H7	110.718
C2	C3	H4	180.000	H5	C1	H6	108.197
H5	C1	H7	108.197	H6	C1	H7	108.197

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)