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	hartrees
Energy at 0K	-116.336559
Energy at 298.15K
HF Energy	-115.894427
Nuclear repulsion energy	58.498347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3502	3344	48.74
2	A₁	3073	2935	17.39
3	A₁	2231	2131	1.16
4	A₁	1444	1379	0.29
5	A₁	949	907	1.29
6	E	3149	3007	10.74
6	E	3149	3007	10.74
7	E	1511	1444	7.20
7	E	1511	1444	7.20
8	E	1076	1028	0.05
8	E	1076	1028	0.05
9	E	664	635	42.21
9	E	664	635	42.21
10	E	318	303	6.73
10	E	318	303	6.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.249
C2	0.000	0.000	0.221
C3	0.000	0.000	1.429
H4	0.000	0.000	2.494
H5	0.000	1.025	-1.633
H6	0.887	-0.512	-1.633
H7	-0.887	-0.512	-1.633

	C1	C2	C3	H4	H5	H6	H7
C1		1.4698	2.6772	3.7423	1.0945	1.0945	1.0945
C2	1.4698		1.2075	2.2725	2.1185	2.1185	2.1185
C3	2.6772	1.2075		1.0651	3.2286	3.2286	3.2286
H4	3.7423	2.2725	1.0651		4.2520	4.2520	4.2520
H5	1.0945	2.1185	3.2286	4.2520		1.7749	1.7749
H6	1.0945	2.1185	3.2286	4.2520	1.7749		1.7749
H7	1.0945	2.1185	3.2286	4.2520	1.7749	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.561
C2	C1	H6	110.561	C2	C1	H7	110.561
C2	C3	H4	180.000	H5	C1	H6	108.360
H5	C1	H7	108.360	H6	C1	H7	108.360

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CCD/6-311G**

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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All results from a given calculation for CH3CCH (propyne)

using model chemistry: CCD/6-311G**

States and conformations

All results from a given calculation for CH₃CCH (propyne)