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	hartrees
Energy at 0K	-116.295479
Energy at 298.15K
HF Energy	-115.874184
Nuclear repulsion energy	58.461129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3535	3320	51.71
2	A₁	3128	2938	17.72
3	A₁	2168	2036	2.26
4	A₁	1460	1371	0.09
5	A₁	956	898	1.20
6	E	3222	3026	6.71
6	E	3222	3026	6.71
7	E	1529	1436	7.54
7	E	1529	1436	7.54
8	E	1080	1014	0.06
8	E	1080	1014	0.06
9	E	568	534	68.96
9	E	568	534	68.96
10	E	268	252	2.32
10	E	268	252	2.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.248
C2	0.000	0.000	0.213
C3	0.000	0.000	1.434
H4	0.000	0.000	2.497
H5	0.000	1.018	-1.632
H6	0.882	-0.509	-1.632
H7	-0.882	-0.509	-1.632

	C1	C2	C3	H4	H5	H6	H7
C1		1.4615	2.6824	3.7450	1.0881	1.0881	1.0881
C2	1.4615		1.2209	2.2835	2.1078	2.1078	2.1078
C3	2.6824	1.2209		1.0626	3.2311	3.2311	3.2311
H4	3.7450	2.2835	1.0626		4.2528	4.2528	4.2528
H5	1.0881	2.1078	3.2311	4.2528		1.7633	1.7633
H6	1.0881	2.1078	3.2311	4.2528	1.7633		1.7633
H7	1.0881	2.1078	3.2311	4.2528	1.7633	1.7633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.674
C2	C1	H6	110.674	C2	C1	H7	110.674
C2	C3	H4	180.000	H5	C1	H6	108.243
H5	C1	H7	108.243	H6	C1	H7	108.243

All results from a given calculation for CH₃CCH (propyne)

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

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/6-31+G**

States and conformations

All results from a given calculation for CH₃CCH (propyne)