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	hartrees
Energy at 0K	-116.653269
Energy at 298.15K
HF Energy	-116.653269
Nuclear repulsion energy	58.591186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3496	3349	51.13
2	A₁	3042	2915	20.19
3	A₁	2248	2154	2.79
4	A₁	1446	1385	0.65
5	A₁	951	911	0.88
6	E	3105	2974	12.15
6	E	3105	2974	12.15
7	E	1509	1445	6.33
7	E	1509	1445	6.33
8	E	1076	1030	1.78
8	E	1076	1030	1.78
9	E	601	576	50.11
9	E	601	576	50.11
10	E	347	332	2.81
10	E	347	332	2.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.241
C2	0.000	0.000	0.219
C3	0.000	0.000	1.426
H4	0.000	0.000	2.492
H5	0.000	1.022	-1.638
H6	0.885	-0.511	-1.638
H7	-0.885	-0.511	-1.638

	C1	C2	C3	H4	H5	H6	H7
C1		1.4603	2.6675	3.7336	1.0966	1.0966	1.0966
C2	1.4603		1.2072	2.2733	2.1198	2.1198	2.1198
C3	2.6675	1.2072		1.0661	3.2302	3.2302	3.2302
H4	3.7336	2.2733	1.0661		4.2549	4.2549	4.2549
H5	1.0966	2.1198	3.2302	4.2549		1.7708	1.7708
H6	1.0966	2.1198	3.2302	4.2549	1.7708		1.7708
H7	1.0966	2.1198	3.2302	4.2549	1.7708	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.203
C2	C1	H6	111.203	C2	C1	H7	111.203
C2	C3	H4	180.000	H5	C1	H6	107.685
H5	C1	H7	107.685	H6	C1	H7	107.685

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B3LYPultrafine/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	-0.575
2	C	0.305
3	C	-0.461
4	H	0.183
5	H	0.182
6	H	0.182
7	H	0.182

	x	y	z	Total
	0.000	0.000	-0.687	0.687
CHELPG
AIM
ESP

<r²>	49.919
(<r²>)^1/2	7.065

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)