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	hartrees
Energy at 0K	-116.347058
Energy at 298.15K
HF Energy	-115.906988
Nuclear repulsion energy	59.053675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3557	3287	61.47
2	A₁	3137	2898	13.96
3	A₁	2301	2126	5.15
4	A₁	1474	1362	0.20
5	A₁	966	893	0.98
6	E	3213	2969	5.78
6	E	3213	2969	5.78
7	E	1541	1424	8.74
7	E	1541	1424	8.74
8	E	1100	1016	0.06
8	E	1100	1016	0.06
9	E	732	676	47.12
9	E	732	676	47.12
10	E	361	334	10.44
10	E	361	334	10.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.238
C2	0.000	0.000	0.221
C3	0.000	0.000	1.414
H4	0.000	0.000	2.472
H5	0.000	1.015	-1.619
H6	0.879	-0.507	-1.619
H7	-0.879	-0.507	-1.619

	C1	C2	C3	H4	H5	H6	H7
C1		1.4594	2.6522	3.7096	1.0840	1.0840	1.0840
C2	1.4594		1.1929	2.2503	2.1017	2.1017	2.1017
C3	2.6522	1.1929		1.0574	3.1986	3.1986	3.1986
H4	3.7096	2.2503	1.0574		4.2147	4.2147	4.2147
H5	1.0840	2.1017	3.1986	4.2147		1.7576	1.7576
H6	1.0840	2.1017	3.1986	4.2147	1.7576		1.7576
H7	1.0840	2.1017	3.1986	4.2147	1.7576	1.7576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.585
C2	C1	H6	110.585	C2	C1	H7	110.585
C2	C3	H4	180.000	H5	C1	H6	108.335
H5	C1	H7	108.335	H6	C1	H7	108.335

All results from a given calculation for CH₃CCH (propyne)

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

States and conformations

All results from a given calculation for CH₃CCH (propyne)