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	hartrees
Energy at 0K	-116.268483
Energy at 298.15K	-116.270717
HF Energy	-115.862484
Nuclear repulsion energy	58.383823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3496	3301	41.44
2	A₁	3077	2905	16.15
3	A₁	2241	2116	0.43
4	A₁	1466	1384	0.06
5	A₁	955	902	1.75
6	E	3152	2976	11.36
6	E	3152	2976	11.36
7	E	1533	1448	6.69
7	E	1533	1448	6.69
8	E	1079	1019	0.57
8	E	1079	1019	0.57
9	E	542	512	53.91
9	E	542	512	53.91
10	E	268	253	0.21
10	E	268	253	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.251
C2	0.000	0.000	0.220
C3	0.000	0.000	1.433
H4	0.000	0.000	2.503
H5	0.000	1.025	-1.638
H6	0.888	-0.513	-1.638
H7	-0.888	-0.513	-1.638

	C1	C2	C3	H4	H5	H6	H7
C1		1.4705	2.6841	3.7535	1.0960	1.0960	1.0960
C2	1.4705		1.2136	2.2830	2.1219	2.1219	2.1219
C3	2.6841	1.2136		1.0694	3.2380	3.2380	3.2380
H4	3.7535	2.2830	1.0694		4.2658	4.2658	4.2658
H5	1.0960	2.1219	3.2380	4.2658		1.7758	1.7758
H6	1.0960	2.1219	3.2380	4.2658	1.7758		1.7758
H7	1.0960	2.1219	3.2380	4.2658	1.7758	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.695
C2	C1	H6	110.695	C2	C1	H7	110.695
C2	C3	H4	180.000	H5	C1	H6	108.220
H5	C1	H7	108.220	H6	C1	H7	108.220

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CCSD/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: CCSD/6-31G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)