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	hartrees
Energy at 0K	-116.606987
Energy at 298.15K
HF Energy	-116.606987
Nuclear repulsion energy	58.074690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3415	3408	59.62
2	A₁	2952	2946	23.40
3	A₁	2150	2146	10.32
4	A₁	1349	1347	0.19
5	A₁	919	917	0.41
6	E	3012	3007	8.47
6	E	3012	3007	8.46
7	E	1409	1406	7.56
7	E	1409	1406	7.57
8	E	1004	1002	0.06
8	E	1004	1002	0.06
9	E	558	557	53.54
9	E	558	557	53.54
10	E	293	293	4.99
10	E	293	293	4.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.252
C2	0.000	0.000	0.217
C3	0.000	0.000	1.439
H4	0.000	0.000	2.514
H5	0.000	1.034	-1.647
H6	0.895	-0.517	-1.647
H7	-0.895	-0.517	-1.647

	C1	C2	C3	H4	H5	H6	H7
C1		1.4682	2.6910	3.7655	1.1066	1.1066	1.1066
C2	1.4682		1.2228	2.2973	2.1311	2.1311	2.1311
C3	2.6910	1.2228		1.0745	3.2550	3.2550	3.2550
H4	3.7655	2.2973	1.0745		4.2875	4.2875	4.2875
H5	1.1066	2.1311	3.2550	4.2875		1.7901	1.7901
H6	1.1066	2.1311	3.2550	4.2875	1.7901		1.7901
H7	1.1066	2.1311	3.2550	4.2875	1.7901	1.7901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.942
C2	C1	H6	110.942	C2	C1	H7	110.942
C2	C3	H4	180.000	H5	C1	H6	107.961
H5	C1	H7	107.961	H6	C1	H7	107.961

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: BLYP/aug-cc-pVDZ

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	0.977
2	C	-0.947
3	C	1.553
4	H	-0.886
5	H	-0.232
6	H	-0.232
7	H	-0.232

	x	y	z	Total
	0.000	0.000	-0.861	0.861
CHELPG
AIM
ESP

<r²>	51.190
(<r²>)^1/2	7.155

All results from a given calculation for CH3CCH (propyne)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)