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	hartrees
Energy at 0K	-116.432965
Energy at 298.15K
HF Energy	-115.904596
Nuclear repulsion energy	58.454554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3457	3263
2	A₁	3044	2873
3	A₁	2125	2006
4	A₁	1419	1339
5	A₁	933	880
6	E	3123	2948
6	E	3123	2947
7	E	1493	1409
7	E	1493	1409
8	E	1057	998
8	E	1057	998
9	E	631	595
9	E	631	595
10	E	321	303
10	E	321	303

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.248
C2	0.000	0.000	0.217
C3	0.000	0.000	1.432
H4	0.000	0.000	2.497
H5	0.000	1.022	-1.633
H6	0.885	-0.511	-1.633
H7	-0.885	-0.511	-1.633

	C1	C2	C3	H4	H5	H6	H7
C1		1.4650	2.6804	3.7452	1.0919	1.0919	1.0919
C2	1.4650		1.2154	2.2802	2.1134	2.1134	2.1134
C3	2.6804	1.2154		1.0648	3.2313	3.2313	3.2313
H4	3.7452	2.2802	1.0648		4.2548	4.2548	4.2548
H5	1.0919	2.1134	3.2313	4.2548		1.7696	1.7696
H6	1.0919	2.1134	3.2313	4.2548	1.7696		1.7696
H7	1.0919	2.1134	3.2313	4.2548	1.7696	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.654
C2	C1	H6	110.654	C2	C1	H7	110.654
C2	C3	H4	180.000	H5	C1	H6	108.263
H5	C1	H7	108.263	H6	C1	H7	108.263

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP4/6-311+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: MP4/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CCH (propyne)