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	hartrees
Energy at 0K	-116.704908
Energy at 298.15K
HF Energy	-116.704908
Nuclear repulsion energy	58.897078

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3471	3358	63.01
2	A₁	3030	2931	17.60
3	A₁	2224	2152	10.22
4	A₁	1415	1369	0.04
5	A₁	940	910	0.33
6	E	3087	2986	6.32
6	E	3087	2986	6.33
7	E	1479	1430	8.59
7	E	1479	1430	8.59
8	E	1058	1024	0.20
8	E	1058	1024	0.20
9	E	673	651	47.86
9	E	673	651	47.86
10	E	347	336	10.01
10	E	347	336	10.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.237
C2	0.000	0.000	0.219
C3	0.000	0.000	1.418
H4	0.000	0.000	2.479
H5	0.000	1.019	-1.626
H6	0.883	-0.510	-1.626
H7	-0.883	-0.510	-1.626

	C1	C2	C3	H4	H5	H6	H7
C1		1.4553	2.6546	3.7156	1.0909	1.0909	1.0909
C2	1.4553		1.1993	2.2603	2.1071	2.1071	2.1071
C3	2.6546	1.1993		1.0610	3.2096	3.2096	3.2096
H4	3.7156	2.2603	1.0610		4.2291	4.2291	4.2291
H5	1.0909	2.1071	3.2096	4.2291		1.7654	1.7654
H6	1.0909	2.1071	3.2096	4.2291	1.7654		1.7654
H7	1.0909	2.1071	3.2096	4.2291	1.7654	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.881
C2	C1	H6	110.881	C2	C1	H7	110.881
C2	C3	H4	180.000	H5	C1	H6	108.025
H5	C1	H7	108.025	H6	C1	H7	108.025

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B3LYP/aug-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	-0.676
2	C	0.764
3	C	-1.241
4	H	0.464
5	H	0.230
6	H	0.230
7	H	0.230

	x	y	z	Total
	0.000	0.000	-0.837	0.837
CHELPG
AIM
ESP

<r²>	49.954
(<r²>)^1/2	7.068

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)