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	hartrees
Energy at 0K	-115.518682
Energy at 298.15K
HF Energy	-115.222849
Nuclear repulsion energy	58.067350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3447	3297	34.29
2	A₁	3040	2907	11.76
3	A₁	2205	2109	0.00
4	A₁	1486	1422	0.79
5	A₁	894	855	2.69
6	E	3098	2963	12.06
6	E	3098	2963	12.06
7	E	1569	1501	6.76
7	E	1569	1501	6.76
8	E	1110	1061	1.83
8	E	1110	1061	1.83
9	E	628	600	50.55
9	E	628	600	50.55
10	E	282	270	5.17
10	E	282	270	5.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.261
C2	0.000	0.000	0.225
C3	0.000	0.000	1.441
H4	0.000	0.000	2.508
H5	0.000	1.029	-1.647
H6	0.891	-0.515	-1.647
H7	-0.891	-0.515	-1.647

	C1	C2	C3	H4	H5	H6	H7
C1		1.4862	2.7014	3.7688	1.0993	1.0993	1.0993
C2	1.4862		1.2152	2.2826	2.1363	2.1363	2.1363
C3	2.7014	1.2152		1.0674	3.2542	3.2542	3.2542
H4	3.7688	2.2826	1.0674		4.2802	4.2802	4.2802
H5	1.0993	2.1363	3.2542	4.2802		1.7829	1.7829
H6	1.0993	2.1363	3.2542	4.2802	1.7829		1.7829
H7	1.0993	2.1363	3.2542	4.2802	1.7829	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.542
C2	C1	H6	110.542	C2	C1	H7	110.542
C2	C3	H4	180.000	H5	C1	H6	108.380
H5	C1	H7	108.380	H6	C1	H7	108.380

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CCD/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)