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	hartrees
Energy at 0K	-116.501618
Energy at 298.15K
HF Energy	-115.909078
Nuclear repulsion energy	58.712724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3438	3438
2	A₁	3059	3059
3	A₁	2182	2182
4	A₁	1374	1374
5	A₁	943	943
6	E	3116	3116
6	E	3116	3116
7	E	1495	1495
7	E	1495	1495
8	E	1060	1060
8	E	1060	1060
9	E	624	624
9	E	624	624
10	E	313	313
10	E	313	313

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.242
C2	0.000	0.000	0.217
C3	0.000	0.000	1.425
H4	0.000	0.000	2.485
H5	0.000	1.018	-1.629
H6	0.882	-0.509	-1.629
H7	-0.882	-0.509	-1.629

	C1	C2	C3	H4	H5	H6	H7
C1		1.4592	2.6671	3.7274	1.0891	1.0891	1.0891
C2	1.4592		1.2079	2.2682	2.1082	2.1082	2.1082
C3	2.6671	1.2079		1.0603	3.2191	3.2191	3.2191
H4	3.7274	2.2682	1.0603		4.2383	4.2383	4.2383
H5	1.0891	2.1082	3.2191	4.2383		1.7634	1.7634
H6	1.0891	2.1082	3.2191	4.2383	1.7634		1.7634
H7	1.0891	2.1082	3.2191	4.2383	1.7634	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.805
C2	C1	H6	110.805	C2	C1	H7	110.805
C2	C3	H4	180.000	H5	C1	H6	108.105
H5	C1	H7	108.105	H6	C1	H7	108.105

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: QCISD(T)=FULL/daug-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: QCISD(T)=FULL/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)