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	hartrees
Energy at 0K	-116.323536
Energy at 298.15K
HF Energy	-115.874096
Nuclear repulsion energy	58.271925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3498	3357
2	A₁	3091	2966
3	A₁	2182	2094
4	A₁	1452	1393
5	A₁	940	902
6	E	3174	3046
6	E	3174	3046
7	E	1519	1458
7	E	1519	1457
8	E	1069	1026
8	E	1069	1026
9	E	533	511
9	E	533	511
10	E	225	216
10	E	225	216

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.254
C2	0.000	0.000	0.217
C3	0.000	0.000	1.438
H4	0.000	0.000	2.504
H5	0.000	1.022	-1.637
H6	0.885	-0.511	-1.637
H7	-0.885	-0.511	-1.637

	C1	C2	C3	H4	H5	H6	H7
C1		1.4715	2.6923	3.7579	1.0915	1.0915	1.0915
C2	1.4715		1.2208	2.2865	2.1175	2.1175	2.1175
C3	2.6923	1.2208		1.0657	3.2407	3.2407	3.2407
H4	3.7579	2.2865	1.0657		4.2653	4.2653	4.2653
H5	1.0915	2.1175	3.2407	4.2653		1.7704	1.7704
H6	1.0915	2.1175	3.2407	4.2653	1.7704		1.7704
H7	1.0915	2.1175	3.2407	4.2653	1.7704	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.544
C2	C1	H6	110.544	C2	C1	H7	110.544
C2	C3	H4	180.000	H5	C1	H6	108.377
H5	C1	H7	108.377	H6	C1	H7	108.377

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CCSD(T)/6-31+G**

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(T)/6-31+G**

States and conformations

All results from a given calculation for CH₃CCH (propyne)