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	hartrees
Energy at 0K	-116.267024
Energy at 298.15K
HF Energy	-115.877997
Nuclear repulsion energy	58.327635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3540	3540	58.06
2	A₁	3118	3118	17.83
3	A₁	2272	2272	4.64
4	A₁	1442	1442	0.76
5	A₁	961	961	1.29
6	E	3199	3199	8.10
6	E	3199	3199	8.10
7	E	1509	1509	7.53
7	E	1509	1509	7.53
8	E	1077	1077	0.01
8	E	1077	1077	0.01
9	E	639	639	50.62
9	E	639	639	50.62
10	E	315	315	6.08
10	E	315	315	6.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.253
C2	0.000	0.000	0.220
C3	0.000	0.000	1.433
H4	0.000	0.000	2.502
H5	0.000	1.027	-1.635
H6	0.889	-0.513	-1.635
H7	-0.889	-0.513	-1.635

	C1	C2	C3	H4	H5	H6	H7
C1		1.4735	2.6864	3.7550	1.0957	1.0957	1.0957
C2	1.4735		1.2130	2.2815	2.1207	2.1207	2.1207
C3	2.6864	1.2130		1.0686	3.2357	3.2357	3.2357
H4	3.7550	2.2815	1.0686		4.2626	4.2626	4.2626
H5	1.0957	2.1207	3.2357	4.2626		1.7787	1.7787
H6	1.0957	2.1207	3.2357	4.2626	1.7787		1.7787
H7	1.0957	2.1207	3.2357	4.2626	1.7787	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.404
C2	C1	H6	110.404	C2	C1	H7	110.404
C2	C3	H4	180.000	H5	C1	H6	108.522
H5	C1	H7	108.522	H6	C1	H7	108.522

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CISD/daug-cc-pVDZ

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: CISD/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)