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	hartrees
Energy at 0K	-116.222330
Energy at 298.15K
HF Energy	-115.863721
Nuclear repulsion energy	58.723064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3571	3298	48.67
2	A₁	3144	2904	15.09
3	A₁	2323	2146	0.86
4	A₁	1498	1384	0.06
5	A₁	976	901	1.88
6	E	3221	2975	10.30
6	E	3221	2975	10.30
7	E	1563	1444	7.09
7	E	1563	1444	7.09
8	E	1106	1021	0.61
8	E	1106	1021	0.61
9	E	621	574	54.83
9	E	621	574	54.83
10	E	325	301	2.40
10	E	325	301	2.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.244
C2	0.000	0.000	0.221
C3	0.000	0.000	1.423
H4	0.000	0.000	2.486
H5	0.000	1.020	-1.629
H6	0.883	-0.510	-1.629
H7	-0.883	-0.510	-1.629

	C1	C2	C3	H4	H5	H6	H7
C1		1.4649	2.6662	3.7296	1.0905	1.0905	1.0905
C2	1.4649		1.2013	2.2648	2.1130	2.1130	2.1130
C3	2.6662	1.2013		1.0634	3.2178	3.2178	3.2178
H4	3.7296	2.2648	1.0634		4.2398	4.2398	4.2398
H5	1.0905	2.1130	3.2178	4.2398		1.7667	1.7667
H6	1.0905	2.1130	3.2178	4.2398	1.7667		1.7667
H7	1.0905	2.1130	3.2178	4.2398	1.7667	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.713
C2	C1	H6	110.713	C2	C1	H7	110.713
C2	C3	H4	180.000	H5	C1	H6	108.202
H5	C1	H7	108.202	H6	C1	H7	108.202

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CID/6-31G*

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: CID/6-31G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)