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	hartrees
Energy at 0K	-116.520613
Energy at 298.15K
HF Energy	-116.520613
Nuclear repulsion energy	58.506230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3416	3385	57.99
2	A₁	2965	2938	18.20
3	A₁	2170	2151	8.05
4	A₁	1361	1349	0.07
5	A₁	940	931	0.14
6	E	3029	3002	8.40
6	E	3029	3002	8.40
7	E	1427	1414	8.88
7	E	1427	1414	8.88
8	E	1013	1003	1.38
8	E	1013	1003	1.38
9	E	613	607	47.01
9	E	613	607	47.01
10	E	321	318	7.31
10	E	321	318	7.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.240
C2	0.000	0.000	0.215
C3	0.000	0.000	1.427
H4	0.000	0.000	2.497
H5	0.000	1.028	-1.637
H6	0.890	-0.514	-1.637
H7	-0.890	-0.514	-1.637

	C1	C2	C3	H4	H5	H6	H7
C1		1.4553	2.6677	3.7377	1.1017	1.1017	1.1017
C2	1.4553		1.2124	2.2823	2.1184	2.1184	2.1184
C3	2.6677	1.2124		1.0700	3.2325	3.2325	3.2325
H4	3.7377	2.2823	1.0700		4.2606	4.2606	4.2606
H5	1.1017	2.1184	3.2325	4.2606		1.7799	1.7799
H6	1.1017	2.1184	3.2325	4.2606	1.7799		1.7799
H7	1.1017	2.1184	3.2325	4.2606	1.7799	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.129
C2	C1	H6	111.129	C2	C1	H7	111.129
C2	C3	H4	180.000	H5	C1	H6	107.764
H5	C1	H7	107.764	H6	C1	H7	107.764

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: PBEPBE/6-311G**

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	-0.333
2	C	-0.044
3	C	-0.174
4	H	0.098
5	H	0.151
6	H	0.151
7	H	0.151

	x	y	z	Total
	0.000	0.000	-0.827	0.827
CHELPG
AIM
ESP

<r²>	50.203
(<r²>)^1/2	7.085

All results from a given calculation for CH3CCH (propyne)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for CH₃CCH (propyne)