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	hartrees
Energy at 0K	-116.347841
Energy at 298.15K
HF Energy	-115.905444
Nuclear repulsion energy	58.644083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3508	3348	48.68
2	A₁	3078	2938	18.90
3	A₁	2231	2129	2.13
4	A₁	1450	1384	0.35
5	A₁	943	900	1.31
6	E	3152	3008	10.90
6	E	3152	3008	10.90
7	E	1508	1439	7.17
7	E	1508	1439	7.17
8	E	1072	1023	0.08
8	E	1072	1023	0.08
9	E	547	522	56.57
9	E	547	522	56.57
10	E	166	159	0.57
10	E	166	159	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.246
C2	0.000	0.000	0.220
C3	0.000	0.000	1.425
H4	0.000	0.000	2.488
H5	0.000	1.021	-1.629
H6	0.884	-0.511	-1.629
H7	-0.884	-0.511	-1.629

	C1	C2	C3	H4	H5	H6	H7
C1		1.4657	2.6712	3.7333	1.0908	1.0908	1.0908
C2	1.4657		1.2055	2.2676	2.1123	2.1123	2.1123
C3	2.6712	1.2055		1.0622	3.2206	3.2206	3.2206
H4	3.7333	2.2676	1.0622		4.2414	4.2414	4.2414
H5	1.0908	2.1123	3.2206	4.2414		1.7688	1.7688
H6	1.0908	2.1123	3.2206	4.2414	1.7688		1.7688
H7	1.0908	2.1123	3.2206	4.2414	1.7688	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.574
C2	C1	H6	110.574	C2	C1	H7	110.574
C2	C3	H4	180.000	H5	C1	H6	108.347
H5	C1	H7	108.347	H6	C1	H7	108.347

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CCSD/TZVP

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/TZVP

States and conformations

All results from a given calculation for CH₃CCH (propyne)