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	hartrees
Energy at 0K	-116.651053
Energy at 298.15K
HF Energy	-116.651053
Nuclear repulsion energy	58.929647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3476	3342	62.66
2	A₁	3036	2920	15.11
3	A₁	2234	2148	9.05
4	A₁	1405	1351	0.02
5	A₁	954	917	0.19
6	E	3103	2984	6.02
6	E	3103	2984	6.02
7	E	1469	1413	8.56
7	E	1469	1413	8.56
8	E	1048	1008	0.66
8	E	1048	1008	0.66
9	E	669	644	47.58
9	E	669	644	47.58
10	E	347	334	9.43
10	E	347	334	9.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.234
C2	0.000	0.000	0.217
C3	0.000	0.000	1.417
H4	0.000	0.000	2.479
H5	0.000	1.020	-1.624
H6	0.883	-0.510	-1.624
H7	-0.883	-0.510	-1.624

	C1	C2	C3	H4	H5	H6	H7
C1		1.4510	2.6509	3.7137	1.0920	1.0920	1.0920
C2	1.4510		1.1999	2.2627	2.1047	2.1047	2.1047
C3	2.6509	1.1999		1.0627	3.2075	3.2075	3.2075
H4	3.7137	2.2627	1.0627		4.2286	4.2286	4.2286
H5	1.0920	2.1047	3.2075	4.2286		1.7667	1.7667
H6	1.0920	2.1047	3.2075	4.2286	1.7667		1.7667
H7	1.0920	2.1047	3.2075	4.2286	1.7667	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.928
C2	C1	H6	110.928	C2	C1	H7	110.928
C2	C3	H4	180.000	H5	C1	H6	107.976
H5	C1	H7	107.976	H6	C1	H7	107.976

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B3PW91/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	-0.261
2	C	-0.022
3	C	-0.178
4	H	0.129
5	H	0.111
6	H	0.111
7	H	0.111

	x	y	z	Total
	0.000	0.000	-0.830	0.830
CHELPG
AIM
ESP

<r²>	49.636
(<r²>)^1/2	7.045

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)