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	hartrees
Energy at 0K	-116.625140
Energy at 298.15K
HF Energy	-116.625140
Nuclear repulsion energy	58.416195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3389	3381	42.43
2	A₁	2949	2942	25.24
3	A₁	2159	2154	5.53
4	A₁	1397	1393	0.04
5	A₁	918	916	0.50
6	E	2998	2991	16.74
6	E	2998	2991	16.74
7	E	1461	1458	7.71
7	E	1461	1458	7.71
8	E	1038	1036	1.01
8	E	1038	1036	1.01
9	E	559	558	52.01
9	E	559	558	52.00
10	E	302	301	3.58
10	E	302	301	3.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.244
C2	0.000	0.000	0.219
C3	0.000	0.000	1.430
H4	0.000	0.000	2.500
H5	0.000	1.026	-1.645
H6	0.888	-0.513	-1.645
H7	-0.888	-0.513	-1.645

	C1	C2	C3	H4	H5	H6	H7
C1		1.4632	2.6741	3.7438	1.1012	1.1012	1.1012
C2	1.4632		1.2109	2.2805	2.1274	2.1274	2.1274
C3	2.6741	1.2109		1.0696	3.2413	3.2413	3.2413
H4	3.7438	2.2805	1.0696		4.2694	4.2694	4.2694
H5	1.1012	2.1274	3.2413	4.2694		1.7765	1.7765
H6	1.1012	2.1274	3.2413	4.2694	1.7765		1.7765
H7	1.1012	2.1274	3.2413	4.2694	1.7765	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.335
C2	C1	H6	111.335	C2	C1	H7	111.335
C2	C3	H4	180.000	H5	C1	H6	107.545
H5	C1	H7	107.545	H6	C1	H7	107.545

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: BLYP/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	-0.712
2	C	0.077
3	C	-0.274
4	H	0.222
5	H	0.229
6	H	0.229
7	H	0.229

	x	y	z	Total
	0.000	0.000	-0.747	0.747
CHELPG
AIM
ESP

<r²>	50.501
(<r²>)^1/2	7.106

All results from a given calculation for CH3CCH (propyne)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)