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	hartrees
Energy at 0K	-18.682138
Energy at 298.15K
HF Energy	-18.682138
Nuclear repulsion energy	31.549902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3627	3310	56.91
2	A₁	3164	2887	37.11
3	A₁	2333	2129	3.07
4	A₁	1563	1426	0.25
5	A₁	974	889	6.00
6	E	3252	2967	25.65
6	E	3252	2967	25.65
7	E	1624	1482	10.78
7	E	1624	1482	10.78
8	E	1186	1082	1.83
8	E	1186	1082	1.83
9	E	893	815	88.75
9	E	893	815	88.75
10	E	438	400	20.80
10	E	438	400	20.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.200
C2	0.000	0.000	0.277
C3	0.000	0.000	1.478
H4	0.000	0.000	2.532
H5	0.000	1.015	-1.583
H6	0.879	-0.508	-1.583
H7	-0.879	-0.508	-1.583

	C1	C2	C3	H4	H5	H6	H7
C1		1.4770	2.6786	3.7323	1.0850	1.0850	1.0850
C2	1.4770		1.2016	2.2553	2.1190	2.1190	2.1190
C3	2.6786	1.2016		1.0537	3.2255	3.2255	3.2255
H4	3.7323	2.2553	1.0537		4.2387	4.2387	4.2387
H5	1.0850	2.1190	3.2255	4.2387		1.7583	1.7583
H6	1.0850	2.1190	3.2255	4.2387	1.7583		1.7583
H7	1.0850	2.1190	3.2255	4.2387	1.7583	1.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.672
C2	C1	H6	110.672	C2	C1	H7	110.672
C2	C3	H4	180.000	H5	C1	H6	108.244
H5	C1	H7	108.244	H6	C1	H7	108.244

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: HF/CEP-121G

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	-0.439
2	C	1.079
3	C	-1.489
4	H	0.309
5	H	0.180
6	H	0.180
7	H	0.180

	x	y	z	Total
	0.000	0.000	-0.779	0.779
CHELPG
AIM
ESP

<r²>	43.033
(<r²>)^1/2	6.560

All results from a given calculation for CH3CCH (propyne)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for CH₃CCH (propyne)