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	hartrees
Energy at 0K	-116.340494
Energy at 298.15K
HF Energy	-115.894176
Nuclear repulsion energy	58.444970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3494	3494	47.99
2	A₁	3067	3067	17.99
3	A₁	2215	2215	1.20
4	A₁	1441	1441	0.40
5	A₁	945	945	1.38
6	E	3140	3140	11.29
6	E	3140	3140	11.29
7	E	1509	1509	7.06
7	E	1509	1509	7.06
8	E	1074	1074	0.04
8	E	1074	1074	0.04
9	E	652	652	42.41
9	E	652	652	42.41
10	E	312	312	6.19
10	E	312	312	6.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.250
C2	0.000	0.000	0.221
C3	0.000	0.000	1.430
H4	0.000	0.000	2.496
H5	0.000	1.025	-1.634
H6	0.888	-0.513	-1.634
H7	-0.888	-0.513	-1.634

	C1	C2	C3	H4	H5	H6	H7
C1		1.4706	2.6802	3.7456	1.0947	1.0947	1.0947
C2	1.4706		1.2097	2.2750	2.1192	2.1192	2.1192
C3	2.6802	1.2097		1.0654	3.2313	3.2313	3.2313
H4	3.7456	2.2750	1.0654		4.2551	4.2551	4.2551
H5	1.0947	2.1192	3.2313	4.2551		1.7756	1.7756
H6	1.0947	2.1192	3.2313	4.2551	1.7756		1.7756
H7	1.0947	2.1192	3.2313	4.2551	1.7756	1.7756

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	108.379
H5	C1	H7	108.379	H6	C1	H7	108.379

All results from a given calculation for CH₃CCH (propyne)

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

States and conformations

All results from a given calculation for CH₃CCH (propyne)