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	hartrees
Energy at 0K	-116.644991
Energy at 298.15K
HF Energy	-116.644991
Nuclear repulsion energy	58.543212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3401	3391	56.06
2	A₁	2952	2943	20.75
3	A₁	2158	2152	8.15
4	A₁	1382	1378	0.13
5	A₁	916	914	0.25
6	E	3000	2991	9.99
6	E	3000	2991	9.99
7	E	1444	1439	6.92
7	E	1444	1439	6.92
8	E	1031	1028	0.45
8	E	1031	1028	0.45
9	E	614	612	46.93
9	E	614	612	46.93
10	E	325	324	6.72
10	E	325	324	6.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.242
C2	0.000	0.000	0.219
C3	0.000	0.000	1.427
H4	0.000	0.000	2.493
H5	0.000	1.024	-1.638
H6	0.887	-0.512	-1.638
H7	-0.887	-0.512	-1.638

	C1	C2	C3	H4	H5	H6	H7
C1		1.4608	2.6695	3.7356	1.0982	1.0982	1.0982
C2	1.4608		1.2086	2.2748	2.1205	2.1205	2.1205
C3	2.6695	1.2086		1.0662	3.2319	3.2319	3.2319
H4	3.7356	2.2748	1.0662		4.2566	4.2566	4.2566
H5	1.0982	2.1205	3.2319	4.2566		1.7743	1.7743
H6	1.0982	2.1205	3.2319	4.2566	1.7743		1.7743
H7	1.0982	2.1205	3.2319	4.2566	1.7743	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.127
C2	C1	H6	111.127	C2	C1	H7	111.127
C2	C3	H4	180.000	H5	C1	H6	107.766
H5	C1	H7	107.766	H6	C1	H7	107.766

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: BLYP/cc-pVTZ

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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Number	Element	Mulliken
1	C	-0.277
2	C	-0.003
3	C	-0.174
4	H	0.124
5	H	0.110
6	H	0.110
7	H	0.110

	x	y	z	Total
	0.000	0.000	-0.822	0.822
CHELPG
AIM
ESP

<r²>	50.410
(<r²>)^1/2	7.100

All results from a given calculation for CH3CCH (propyne)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)