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	hartrees
Energy at 0K	-116.605000
Energy at 298.15K
HF Energy	-116.605000
Nuclear repulsion energy	58.637520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3501	3350	51.80
2	A₁	3052	2920	18.23
3	A₁	2253	2155	3.93
4	A₁	1437	1375	0.05
5	A₁	962	920	0.65
6	E	3124	2989	9.43
6	E	3124	2989	9.43
7	E	1502	1437	7.56
7	E	1502	1437	7.56
8	E	1068	1022	2.30
8	E	1068	1022	2.29
9	E	609	583	53.44
9	E	609	583	53.44
10	E	347	332	3.75
10	E	347	332	3.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.240
C2	0.000	0.000	0.217
C3	0.000	0.000	1.425
H4	0.000	0.000	2.492
H5	0.000	1.023	-1.635
H6	0.886	-0.511	-1.635
H7	-0.886	-0.511	-1.635

	C1	C2	C3	H4	H5	H6	H7
C1		1.4564	2.6643	3.7313	1.0964	1.0964	1.0964
C2	1.4564		1.2079	2.2750	2.1154	2.1154	2.1154
C3	2.6643	1.2079		1.0670	3.2261	3.2261	3.2261
H4	3.7313	2.2750	1.0670		4.2515	4.2515	4.2515
H5	1.0964	2.1154	3.2261	4.2515		1.7712	1.7712
H6	1.0964	2.1154	3.2261	4.2515	1.7712		1.7712
H7	1.0964	2.1154	3.2261	4.2515	1.7712	1.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.140
C2	C1	H6	111.140	C2	C1	H7	111.140
C2	C3	H4	180.000	H5	C1	H6	107.752
H5	C1	H7	107.752	H6	C1	H7	107.752

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B3PW91/6-31G*

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	-0.640
2	C	0.285
3	C	-0.485
4	H	0.220
5	H	0.207
6	H	0.207
7	H	0.207

	x	y	z	Total
	0.000	0.000	-0.712	0.712
CHELPG
AIM
ESP	0.001	0.000	-0.717	0.717

<r²>	49.754
(<r²>)^1/2	7.054

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)