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	hartrees
Energy at 0K	-116.343552
Energy at 298.15K
HF Energy	-115.905672
Nuclear repulsion energy	58.702719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3517	3334	49.15
2	A₁	3084	2924	18.43
3	A₁	2247	2131	2.09
4	A₁	1453	1378	0.26
5	A₁	948	899	1.21
6	E	3160	2996	10.49
6	E	3160	2996	10.49
7	E	1510	1432	7.31
7	E	1510	1432	7.31
8	E	1075	1019	0.08
8	E	1075	1019	0.08
9	E	563	533	56.51
9	E	563	533	56.51
10	E	192	182	1.09
10	E	192	182	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.244
C2	0.000	0.000	0.220
C3	0.000	0.000	1.424
H4	0.000	0.000	2.485
H5	0.000	1.021	-1.628
H6	0.884	-0.510	-1.628
H7	-0.884	-0.510	-1.628

	C1	C2	C3	H4	H5	H6	H7
C1		1.4647	2.6679	3.7297	1.0904	1.0904	1.0904
C2	1.4647		1.2032	2.2650	2.1113	2.1113	2.1113
C3	2.6679	1.2032		1.0618	3.2176	3.2176	3.2176
H4	3.7297	2.2650	1.0618		4.2380	4.2380	4.2380
H5	1.0904	2.1113	3.2176	4.2380		1.7680	1.7680
H6	1.0904	2.1113	3.2176	4.2380	1.7680		1.7680
H7	1.0904	2.1113	3.2176	4.2380	1.7680	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.590
C2	C1	H6	110.590	C2	C1	H7	110.590
C2	C3	H4	180.000	H5	C1	H6	108.329
H5	C1	H7	108.329	H6	C1	H7	108.329

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CCD/TZVP

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: CCD/TZVP

States and conformations

All results from a given calculation for CH₃CCH (propyne)