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	hartrees
Energy at 0K	-116.359818
Energy at 298.15K
HF Energy	-115.887256
Nuclear repulsion energy	58.642933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3507	3507	48.13
2	A₁	3089	3089	13.82
3	A₁	2266	2266	2.18
4	A₁	1458	1458	0.33
5	A₁	959	959	1.28
6	E	3165	3165	8.83
6	E	3165	3165	8.83
7	E	1521	1521	10.05
7	E	1521	1521	10.05
8	E	1067	1067	0.25
8	E	1067	1067	0.25
9	E	576	576	54.99
9	E	576	576	54.99
10	E	287	287	2.62
10	E	287	287	2.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.245
C2	0.000	0.000	0.220
C3	0.000	0.000	1.425
H4	0.000	0.000	2.489
H5	0.000	1.022	-1.630
H6	0.885	-0.511	-1.630
H7	-0.885	-0.511	-1.630

	C1	C2	C3	H4	H5	H6	H7
C1		1.4656	2.6699	3.7338	1.0921	1.0921	1.0921
C2	1.4656		1.2043	2.2682	2.1138	2.1138	2.1138
C3	2.6699	1.2043		1.0640	3.2210	3.2210	3.2210
H4	3.7338	2.2682	1.0640		4.2434	4.2434	4.2434
H5	1.0921	2.1138	3.2210	4.2434		1.7704	1.7704
H6	1.0921	2.1138	3.2210	4.2434	1.7704		1.7704
H7	1.0921	2.1138	3.2210	4.2434	1.7704	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.623
C2	C1	H6	110.623	C2	C1	H7	110.623
C2	C3	H4	180.000	H5	C1	H6	108.296
H5	C1	H7	108.296	H6	C1	H7	108.296

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP3=FULL/6-311G*

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: MP3=FULL/6-311G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)