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	hartrees
Energy at 0K	-116.241813
Energy at 298.15K	-116.243910
HF Energy	-115.861717
Nuclear repulsion energy	58.378425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3525	3324	49.31
2	A₁	3109	2932	13.60
3	A₁	2178	2054	0.18
4	A₁	1472	1388	0.06
5	A₁	960	905	1.41
6	E	3196	3014	7.88
6	E	3196	3014	7.88
7	E	1545	1457	7.07
7	E	1545	1457	7.07
8	E	1084	1023	0.90
8	E	1084	1023	0.90
9	E	515	486	54.91
9	E	515	486	54.91
10	E	230	217	0.04
10	E	230	217	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.249
C2	0.000	0.000	0.215
C3	0.000	0.000	1.435
H4	0.000	0.000	2.502
H5	0.000	1.023	-1.636
H6	0.886	-0.511	-1.636
H7	-0.886	-0.511	-1.636

	C1	C2	C3	H4	H5	H6	H7
C1		1.4645	2.6842	3.7509	1.0932	1.0932	1.0932
C2	1.4645		1.2197	2.2864	2.1149	2.1149	2.1149
C3	2.6842	1.2197		1.0667	3.2367	3.2367	3.2367
H4	3.7509	2.2864	1.0667		4.2621	4.2621	4.2621
H5	1.0932	2.1149	3.2367	4.2621		1.7710	1.7710
H6	1.0932	2.1149	3.2367	4.2621	1.7710		1.7710
H7	1.0932	2.1149	3.2367	4.2621	1.7710	1.7710

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	108.196
H5	C1	H7	108.196	H6	C1	H7	108.196

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)