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	hartrees
Energy at 0K	-116.475390
Energy at 298.15K
HF Energy	-115.906273
Nuclear repulsion energy	58.810475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3496	3496	53.35
2	A₁	3078	3078	14.95
3	A₁	2228	2228	4.24
4	A₁	1443	1443	0.15
5	A₁	953	953	0.81
6	E	3151	3151	6.24
6	E	3151	3151	6.24
7	E	1510	1510	8.32
7	E	1510	1510	8.32
8	E	1074	1074	0.06
8	E	1074	1074	0.06
9	E	682	682	45.46
9	E	682	682	45.46
10	E	342	342	9.00
10	E	342	342	9.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.241
C2	0.000	0.000	0.219
C3	0.000	0.000	1.421
H4	0.000	0.000	2.482
H5	0.000	1.018	-1.626
H6	0.882	-0.509	-1.626
H7	-0.882	-0.509	-1.626

	C1	C2	C3	H4	H5	H6	H7
C1		1.4604	2.6624	3.7236	1.0883	1.0883	1.0883
C2	1.4604		1.2020	2.2632	2.1070	2.1070	2.1070
C3	2.6624	1.2020		1.0612	3.2123	3.2123	3.2123
H4	3.7236	2.2632	1.0612		4.2322	4.2322	4.2322
H5	1.0883	2.1070	3.2123	4.2322		1.7636	1.7636
H6	1.0883	2.1070	3.2123	4.2322	1.7636		1.7636
H7	1.0883	2.1070	3.2123	4.2322	1.7636	1.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.676
C2	C1	H6	110.676	C2	C1	H7	110.676
C2	C3	H4	180.000	H5	C1	H6	108.240
H5	C1	H7	108.240	H6	C1	H7	108.240

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CCSD=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CCH (propyne)