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	hartrees
Energy at 0K	-116.612997
Energy at 298.15K
HF Energy	-116.612997
Nuclear repulsion energy	58.497204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3492	3370	64.39
2	A₁	3042	2936	17.43
3	A₁	2244	2165	6.78
4	A₁	1386	1337	0.20
5	A₁	964	931	0.19
6	E	3124	3015	5.36
6	E	3124	3015	5.36
7	E	1444	1394	8.63
7	E	1444	1394	8.63
8	E	1035	999	1.58
8	E	1035	999	1.58
9	E	659	636	41.25
9	E	659	636	41.24
10	E	345	333	7.30
10	E	345	333	7.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.241
C2	0.000	0.000	0.215
C3	0.000	0.000	1.427
H4	0.000	0.000	2.500
H5	0.000	1.028	-1.636
H6	0.890	-0.514	-1.636
H7	-0.890	-0.514	-1.636

	C1	C2	C3	H4	H5	H6	H7
C1		1.4555	2.6681	3.7406	1.1014	1.1014	1.1014
C2	1.4555		1.2126	2.2850	2.1172	2.1172	2.1172
C3	2.6681	1.2126		1.0724	3.2313	3.2313	3.2313
H4	3.7406	2.2850	1.0724		4.2617	4.2617	4.2617
H5	1.1014	2.1172	3.2313	4.2617		1.7805	1.7805
H6	1.1014	2.1172	3.2313	4.2617	1.7805		1.7805
H7	1.1014	2.1172	3.2313	4.2617	1.7805	1.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.035
C2	C1	H6	111.035	C2	C1	H7	111.035
C2	C3	H4	180.000	H5	C1	H6	107.863
H5	C1	H7	107.863	H6	C1	H7	107.863

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B3PW91/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	-0.018
2	C	0.172
3	C	-0.401
4	H	0.002
5	H	0.081
6	H	0.081
7	H	0.081

	x	y	z	Total
	0.000	0.000	-0.797	0.797
CHELPG
AIM
ESP

<r²>	50.045
(<r²>)^1/2	7.074

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)