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	hartrees
Energy at 0K	-116.499997
Energy at 298.15K	-116.502518
HF Energy	-116.499997
Nuclear repulsion energy	58.689748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3516	3341	54.85
2	A₁	3069	2917	15.94
3	A₁	2269	2156	3.90
4	A₁	1438	1367	0.00
5	A₁	970	922	0.62
6	E	3145	2988	7.62
6	E	3145	2988	7.62
7	E	1504	1430	7.97
7	E	1504	1430	7.97
8	E	1069	1015	2.34
8	E	1069	1015	2.34
9	E	621	590	53.08
9	E	621	590	53.08
10	E	349	332	4.24
10	E	349	332	4.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.238
C2	0.000	0.000	0.216
C3	0.000	0.000	1.423
H4	0.000	0.000	2.490
H5	0.000	1.022	-1.633
H6	0.885	-0.511	-1.633
H7	-0.885	-0.511	-1.633

	C1	C2	C3	H4	H5	H6	H7
C1		1.4548	2.6616	3.7285	1.0957	1.0957	1.0957
C2	1.4548		1.2067	2.2737	2.1130	2.1130	2.1130
C3	2.6616	1.2067		1.0669	3.2224	3.2224	3.2224
H4	3.7285	2.2737	1.0669		4.2478	4.2478	4.2478
H5	1.0957	2.1130	3.2224	4.2478		1.7707	1.7707
H6	1.0957	2.1130	3.2224	4.2478	1.7707		1.7707
H7	1.0957	2.1130	3.2224	4.2478	1.7707	1.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.098
C2	C1	H6	111.098	C2	C1	H7	111.098
C2	C3	H4	180.000	H5	C1	H6	107.797
H5	C1	H7	107.797	H6	C1	H7	107.797

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	-0.643
2	C	0.267
3	C	-0.483
4	H	0.225
5	H	0.211
6	H	0.211
7	H	0.211

	x	y	z	Total
	0.000	0.000	-0.711	0.711
CHELPG
AIM
ESP

<r²>	49.698
(<r²>)^1/2	7.050

All results from a given calculation for CH3CCH (propyne)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)