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	hartrees
Energy at 0K	-116.284518
Energy at 298.15K	-116.286669
HF Energy	-115.885730
Nuclear repulsion energy	58.438591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3493	3319	48.25
2	A₁	3087	2933	14.40
3	A₁	2150	2043	0.87
4	A₁	1450	1378	0.25
5	A₁	950	902	1.17
6	E	3173	3015	7.87
6	E	3173	3015	7.87
7	E	1522	1447	9.85
7	E	1522	1447	9.85
8	E	1064	1011	0.42
8	E	1064	1011	0.42
9	E	534	508	55.18
9	E	534	508	55.18
10	E	239	227	0.83
10	E	239	227	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.248
C2	0.000	0.000	0.216
C3	0.000	0.000	1.432
H4	0.000	0.000	2.497
H5	0.000	1.022	-1.632
H6	0.885	-0.511	-1.632
H7	-0.885	-0.511	-1.632

	C1	C2	C3	H4	H5	H6	H7
C1		1.4636	2.6802	3.7449	1.0919	1.0919	1.0919
C2	1.4636		1.2166	2.2813	2.1117	2.1117	2.1117
C3	2.6802	1.2166		1.0647	3.2305	3.2305	3.2305
H4	3.7449	2.2813	1.0647		4.2539	4.2539	4.2539
H5	1.0919	2.1117	3.2305	4.2539		1.7702	1.7702
H6	1.0919	2.1117	3.2305	4.2539	1.7702		1.7702
H7	1.0919	2.1117	3.2305	4.2539	1.7702	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.608
C2	C1	H6	110.608	C2	C1	H7	110.608
C2	C3	H4	180.000	H5	C1	H6	108.311
H5	C1	H7	108.311	H6	C1	H7	108.311

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)