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	hartrees
Energy at 0K	-116.311447
Energy at 298.15K
HF Energy	-115.886375
Nuclear repulsion energy	58.415118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3464	3316	41.93
2	A₁	3051	2921	17.33
3	A₁	2204	2111	1.31
4	A₁	1449	1387	0.06
5	A₁	944	904	1.59
6	E	3125	2991	11.71
6	E	3125	2991	11.71
7	E	1513	1449	8.90
7	E	1513	1449	8.90
8	E	1062	1017	0.16
8	E	1062	1017	0.16
9	E	555	532	52.76
9	E	555	532	52.76
10	E	267	255	1.79
10	E	267	255	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.250
C2	0.000	0.000	0.220
C3	0.000	0.000	1.431
H4	0.000	0.000	2.498
H5	0.000	1.025	-1.636
H6	0.888	-0.512	-1.636
H7	-0.888	-0.512	-1.636

	C1	C2	C3	H4	H5	H6	H7
C1		1.4698	2.6810	3.7481	1.0952	1.0952	1.0952
C2	1.4698		1.2112	2.2783	2.1198	2.1198	2.1198
C3	2.6810	1.2112		1.0670	3.2335	3.2335	3.2335
H4	3.7481	2.2783	1.0670		4.2590	4.2590	4.2590
H5	1.0952	2.1198	3.2335	4.2590		1.7753	1.7753
H6	1.0952	2.1198	3.2335	4.2590	1.7753		1.7753
H7	1.0952	2.1198	3.2335	4.2590	1.7753	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.625
C2	C1	H6	110.625	C2	C1	H7	110.625
C2	C3	H4	180.000	H5	C1	H6	108.293
H5	C1	H7	108.293	H6	C1	H7	108.293

All results from a given calculation for CH₃CCH (propyne)

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

States and conformations

All results from a given calculation for CH₃CCH (propyne)