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	hartrees
Energy at 0K	-116.473738
Energy at 298.15K
HF Energy	-115.909720
Nuclear repulsion energy	58.919303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3493	3322	53.66
2	A₁	3077	2926	14.71
3	A₁	2237	2128	4.31
4	A₁	1431	1361	0.12
5	A₁	954	907	0.76
6	E	3138	2984	5.96
6	E	3138	2984	5.96
7	E	1516	1442	7.97
7	E	1516	1442	7.97
8	E	1080	1027	0.04
8	E	1080	1027	0.04
9	E	677	644	45.04
9	E	677	644	45.04
10	E	339	322	8.01
10	E	339	322	8.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.239
C2	0.000	0.000	0.218
C3	0.000	0.000	1.419
H4	0.000	0.000	2.475
H5	0.000	1.018	-1.622
H6	0.881	-0.509	-1.622
H7	-0.881	-0.509	-1.622

	C1	C2	C3	H4	H5	H6	H7
C1		1.4569	2.6573	3.7134	1.0874	1.0874	1.0874
C2	1.4569		1.2005	2.2566	2.1028	2.1028	2.1028
C3	2.6573	1.2005		1.0561	3.2064	3.2064	3.2064
H4	3.7134	2.2566	1.0561		4.2212	4.2212	4.2212
H5	1.0874	2.1028	3.2064	4.2212		1.7627	1.7627
H6	1.0874	2.1028	3.2064	4.2212	1.7627		1.7627
H7	1.0874	2.1028	3.2064	4.2212	1.7627	1.7627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.637
C2	C1	H6	110.637	C2	C1	H7	110.637
C2	C3	H4	180.000	H5	C1	H6	108.280
H5	C1	H7	108.280	H6	C1	H7	108.280

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CCSD=FULL/aug-cc-pVTZ

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=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)