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	hartrees
Energy at 0K	-116.337143
Energy at 298.15K
HF Energy	-115.877938
Nuclear repulsion energy	58.608811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3546	3349	61.74
2	A₁	3110	2937	10.48
3	A₁	2175	2054	0.52
4	A₁	1433	1353	0.10
5	A₁	954	901	0.70
6	E	3199	3021	3.71
6	E	3199	3021	3.71
7	E	1511	1427	6.62
7	E	1511	1427	6.62
8	E	1066	1007	0.69
8	E	1066	1007	0.69
9	E	590	557	45.29
9	E	590	557	45.29
10	E	315	297	2.64
10	E	315	297	2.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.243
C2	0.000	0.000	0.215
C3	0.000	0.000	1.429
H4	0.000	0.000	2.489
H5	0.000	1.020	-1.631
H6	0.883	-0.510	-1.631
H7	-0.883	-0.510	-1.631

	C1	C2	C3	H4	H5	H6	H7
C1		1.4576	2.6715	3.7323	1.0909	1.0909	1.0909
C2	1.4576		1.2139	2.2747	2.1086	2.1086	2.1086
C3	2.6715	1.2139		1.0608	3.2250	3.2250	3.2250
H4	3.7323	2.2747	1.0608		4.2447	4.2447	4.2447
H5	1.0909	2.1086	3.2250	4.2447		1.7659	1.7659
H6	1.0909	2.1086	3.2250	4.2447	1.7659		1.7659
H7	1.0909	2.1086	3.2250	4.2447	1.7659	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.841
C2	C1	H6	110.841	C2	C1	H7	110.841
C2	C3	H4	180.000	H5	C1	H6	108.068
H5	C1	H7	108.068	H6	C1	H7	108.068

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP2/6-31G(2df,p)

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(2df,p)

States and conformations

All results from a given calculation for CH₃CCH (propyne)