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	hartrees
Energy at 0K	-116.318988
Energy at 298.15K
HF Energy	-115.876695
Nuclear repulsion energy	58.116753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3507	3507	53.40
2	A₁	3080	3080	16.40
3	A₁	2240	2240	5.29
4	A₁	1410	1410	0.50
5	A₁	951	951	0.91
6	E	3162	3162	6.97
6	E	3162	3162	6.97
7	E	1477	1477	7.52
7	E	1477	1477	7.52
8	E	1052	1052	0.00
8	E	1052	1052	0.00
9	E	599	599	51.83
9	E	599	599	51.83
10	E	286	286	4.54
10	E	286	286	4.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.257
C2	0.000	0.000	0.219
C3	0.000	0.000	1.439
H4	0.000	0.000	2.511
H5	0.000	1.030	-1.641
H6	0.892	-0.515	-1.641
H7	-0.892	-0.515	-1.641

	C1	C2	C3	H4	H5	H6	H7
C1		1.4761	2.6956	3.7681	1.0997	1.0997	1.0997
C2	1.4761		1.2195	2.2919	2.1266	2.1266	2.1266
C3	2.6956	1.2195		1.0724	3.2476	3.2476	3.2476
H4	3.7681	2.2919	1.0724		4.2782	4.2782	4.2782
H5	1.0997	2.1266	3.2476	4.2782		1.7848	1.7848
H6	1.0997	2.1266	3.2476	4.2782	1.7848		1.7848
H7	1.0997	2.1266	3.2476	4.2782	1.7848	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.447
C2	C1	H6	110.447	C2	C1	H7	110.447
C2	C3	H4	180.000	H5	C1	H6	108.478
H5	C1	H7	108.478	H6	C1	H7	108.478

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP3=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)