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	hartrees
Energy at 0K	-116.403037
Energy at 298.15K
HF Energy	-115.906217
Nuclear repulsion energy	58.736179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3488	3289	54.20
2	A₁	3072	2897	14.62
3	A₁	2233	2106	3.90
4	A₁	1441	1359	0.18
5	A₁	948	894	0.85
6	E	3149	2969	6.03
6	E	3149	2969	6.03
7	E	1509	1423	8.26
7	E	1509	1423	8.26
8	E	1074	1013	0.04
8	E	1074	1013	0.04
9	E	683	644	45.50
9	E	683	644	45.50
10	E	341	322	9.04
10	E	341	322	9.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.244
C2	0.000	0.000	0.220
C3	0.000	0.000	1.423
H4	0.000	0.000	2.485
H5	0.000	1.020	-1.628
H6	0.883	-0.510	-1.628
H7	-0.883	-0.510	-1.628

	C1	C2	C3	H4	H5	H6	H7
C1		1.4640	2.6662	3.7289	1.0896	1.0896	1.0896
C2	1.4640		1.2021	2.2648	2.1107	2.1107	2.1107
C3	2.6662	1.2021		1.0627	3.2161	3.2161	3.2161
H4	3.7289	2.2648	1.0627		4.2374	4.2374	4.2374
H5	1.0896	2.1107	3.2161	4.2374		1.7661	1.7661
H6	1.0896	2.1107	3.2161	4.2374	1.7661		1.7661
H7	1.0896	2.1107	3.2161	4.2374	1.7661	1.7661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.636
C2	C1	H6	110.636	C2	C1	H7	110.636
C2	C3	H4	180.000	H5	C1	H6	108.282
H5	C1	H7	108.282	H6	C1	H7	108.282

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CCD/6-311+G(3df,2p)

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: CCD/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CCH (propyne)