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	hartrees
Energy at 0K	-116.514179
Energy at 298.15K
HF Energy	-116.382291
Nuclear repulsion energy	58.541467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3519	3337	49.31
2	A₁	3082	2923	17.51
3	A₁	2218	2104	1.20
4	A₁	1462	1387	0.48
5	A₁	954	905	1.23
6	E	3154	2991	10.80
6	E	3154	2991	10.81
7	E	1531	1452	6.43
7	E	1531	1452	6.43
8	E	1085	1029	1.24
8	E	1085	1029	1.24
9	E	575	545	51.86
9	E	575	545	51.86
10	E	319	302	1.41
10	E	319	302	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.244
C2	0.000	0.000	0.218
C3	0.000	0.000	1.429
H4	0.000	0.000	2.494
H5	0.000	1.021	-1.636
H6	0.884	-0.511	-1.636
H7	-0.884	-0.511	-1.636

	C1	C2	C3	H4	H5	H6	H7
C1		1.4620	2.6734	3.7380	1.0935	1.0935	1.0935
C2	1.4620		1.2115	2.2760	2.1158	2.1158	2.1158
C3	2.6734	1.2115		1.0646	3.2302	3.2302	3.2302
H4	3.7380	2.2760	1.0646		4.2535	4.2535	4.2535
H5	1.0935	2.1158	3.2302	4.2535		1.7686	1.7686
H6	1.0935	2.1158	3.2302	4.2535	1.7686		1.7686
H7	1.0935	2.1158	3.2302	4.2535	1.7686	1.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.957
C2	C1	H6	110.957	C2	C1	H7	110.957
C2	C3	H4	180.000	H5	C1	H6	107.945
H5	C1	H7	107.945	H6	C1	H7	107.945

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-31G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)