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	hartrees
Energy at 0K	-116.438119
Energy at 298.15K
HF Energy	-115.910979
Nuclear repulsion energy	58.511559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3466	3466
2	A₁	3050	3050
3	A₁	2175	2175
4	A₁	1419	1419
5	A₁	935	935
6	E	3124	3124
6	E	3124	3124
7	E	1492	1492
7	E	1492	1492
8	E	1059	1059
8	E	1059	1059
9	E	643	643
9	E	643	643
10	E	330	330
10	E	330	330

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.248
C2	0.000	0.000	0.218
C3	0.000	0.000	1.430
H4	0.000	0.000	2.494
H5	0.000	1.021	-1.631
H6	0.885	-0.511	-1.631
H7	-0.885	-0.511	-1.631

	C1	C2	C3	H4	H5	H6	H7
C1		1.4666	2.6785	3.7421	1.0909	1.0909	1.0909
C2	1.4666		1.2119	2.2755	2.1129	2.1129	2.1129
C3	2.6785	1.2119		1.0636	3.2273	3.2273	3.2273
H4	3.7421	2.2755	1.0636		4.2496	4.2496	4.2496
H5	1.0909	2.1129	3.2273	4.2496		1.7692	1.7692
H6	1.0909	2.1129	3.2273	4.2496	1.7692		1.7692
H7	1.0909	2.1129	3.2273	4.2496	1.7692	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.551
C2	C1	H6	110.551	C2	C1	H7	110.551
C2	C3	H4	180.000	H5	C1	H6	108.370
H5	C1	H7	108.370	H6	C1	H7	108.370

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: QCISD(T)/Def2TZVPP

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)/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CCH (propyne)