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	hartrees
Energy at 0K	-116.435693
Energy at 298.15K	-116.438248
HF Energy	-115.907726
Nuclear repulsion energy	58.846564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3512	3335	57.48
2	A₁	3099	2942	12.29
3	A₁	2167	2058	2.67
4	A₁	1426	1354	0.01
5	A₁	957	908	0.52
6	E	3172	3011	4.14
6	E	3172	3011	4.14
7	E	1509	1433	8.01
7	E	1509	1433	8.01
8	E	1068	1014	0.38
8	E	1068	1014	0.38
9	E	654	621	43.78
9	E	654	621	43.78
10	E	338	321	7.64
10	E	338	321	7.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.240
C2	0.000	0.000	0.214
C3	0.000	0.000	1.423
H4	0.000	0.000	2.478
H5	0.000	1.016	-1.620
H6	0.880	-0.508	-1.620
H7	-0.880	-0.508	-1.620

	C1	C2	C3	H4	H5	H6	H7
C1		1.4533	2.6621	3.7172	1.0846	1.0846	1.0846
C2	1.4533		1.2088	2.2640	2.0960	2.0960	2.0960
C3	2.6621	1.2088		1.0551	3.2074	3.2074	3.2074
H4	3.7172	2.2640	1.0551		4.2214	4.2214	4.2214
H5	1.0846	2.0960	3.2074	4.2214		1.7595	1.7595
H6	1.0846	2.0960	3.2074	4.2214	1.7595		1.7595
H7	1.0846	2.0960	3.2074	4.2214	1.7595	1.7595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.517
C2	C1	H6	110.517	C2	C1	H7	110.517
C2	C3	H4	180.000	H5	C1	H6	108.406
H5	C1	H7	108.406	H6	C1	H7	108.406

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)