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	hartrees
Energy at 0K	-116.301285
Energy at 298.15K
HF Energy	-115.869597
Nuclear repulsion energy	58.452951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3527	3320	43.79
2	A₁	3113	2930	19.02
3	A₁	2235	2104	0.48
4	A₁	1470	1383	1.00
5	A₁	954	898	1.71
6	E	3193	3006	13.41
6	E	3193	3006	13.41
7	E	1541	1451	4.94
7	E	1541	1451	4.94
8	E	1085	1022	0.23
8	E	1085	1022	0.23
9	E	572	538	48.62
9	E	572	538	48.62
10	E	292	275	1.03
10	E	292	275	1.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.250
C2	0.000	0.000	0.219
C3	0.000	0.000	1.433
H4	0.000	0.000	2.496
H5	0.000	1.020	-1.636
H6	0.883	-0.510	-1.636
H7	-0.883	-0.510	-1.636

	C1	C2	C3	H4	H5	H6	H7
C1		1.4690	2.6825	3.7459	1.0901	1.0901	1.0901
C2	1.4690		1.2135	2.2769	2.1164	2.1164	2.1164
C3	2.6825	1.2135		1.0634	3.2332	3.2332	3.2332
H4	3.7459	2.2769	1.0634		4.2555	4.2555	4.2555
H5	1.0901	2.1164	3.2332	4.2555		1.7660	1.7660
H6	1.0901	2.1164	3.2332	4.2555	1.7660		1.7660
H7	1.0901	2.1164	3.2332	4.2555	1.7660	1.7660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.720
C2	C1	H6	110.720	C2	C1	H7	110.720
C2	C3	H4	180.000	H5	C1	H6	108.194
H5	C1	H7	108.194	H6	C1	H7	108.194

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: QCISD/6-31G**

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/6-31G**

States and conformations

All results from a given calculation for CH₃CCH (propyne)