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	hartrees
Energy at 0K	-114.646412
Energy at 298.15K
HF Energy	-114.441072
Nuclear repulsion energy	57.642000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3738	3259	88.91
2	A₁	3370	2938	1.85
3	A₁	2294	2000	7.34
4	A₁	1606	1400	4.23
5	A₁	989	862	2.72
6	E	3541	3087	0.06
6	E	3541	3087	0.06
7	E	1709	1490	2.70
7	E	1709	1490	2.70
8	E	1185	1033	1.58
8	E	1185	1033	1.58
9	E	749	653	12.99
9	E	749	653	12.99
10	E	345	301	1.85
10	E	345	301	1.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.272
C2	0.000	0.000	0.230
C3	0.000	0.000	1.450
H4	0.000	0.000	2.530
H5	0.000	1.034	-1.662
H6	0.896	-0.517	-1.662
H7	-0.896	-0.517	-1.662

	C1	C2	C3	H4	H5	H6	H7
C1		1.5023	2.7223	3.8019	1.1055	1.1055	1.1055
C2	1.5023		1.2201	2.2997	2.1563	2.1563	2.1563
C3	2.7223	1.2201		1.0796	3.2795	3.2795	3.2795
H4	3.8019	2.2997	1.0796		4.3174	4.3174	4.3174
H5	1.1055	2.1563	3.2795	4.3174		1.7918	1.7918
H6	1.1055	2.1563	3.2795	4.3174	1.7918		1.7918
H7	1.1055	2.1563	3.2795	4.3174	1.7918	1.7918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.643
C2	C1	H6	110.643	C2	C1	H7	110.643
C2	C3	H4	180.000	H5	C1	H6	108.275
H5	C1	H7	108.275	H6	C1	H7	108.275

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP2/STO-3G

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: MP2/STO-3G

States and conformations

All results from a given calculation for CH₃CCH (propyne)