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	hartrees
Energy at 0K	-116.555359
Energy at 298.15K	-116.550504
HF Energy	-115.864319
Nuclear repulsion energy	59.037336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3665	3453	51.49
2	A₁	3216	3030	21.27
3	A₁	2419	2279	1.18
4	A₁	1565	1475	1.32
5	A₁	986	929	3.48
6	E	3284	3094	17.70
6	E	3284	3094	17.70
7	E	1625	1531	5.55
7	E	1625	1531	5.55
8	E	1167	1100	0.36
8	E	1167	1100	0.36
9	E	796	750	52.13
9	E	796	750	52.13
10	E	393	370	9.00
10	E	393	370	9.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.248
C2	0.000	0.000	0.215
C3	0.000	0.000	1.433
H4	0.000	0.000	2.500
H5	0.000	1.022	-1.634
H6	0.885	-0.511	-1.634
H7	-0.885	-0.511	-1.634

	C1	C2	C3	H4	H5	H6	H7
C1		1.4626	2.6809	3.7472	1.0928	1.0928	1.0928
C2	1.4626		1.2183	2.2846	2.1129	2.1129	2.1129
C3	2.6809	1.2183		1.0663	3.2333	3.2333	3.2333
H4	3.7472	2.2846	1.0663		4.2583	4.2583	4.2583
H5	1.0928	2.1129	3.2333	4.2583		1.7705	1.7705
H6	1.0928	2.1129	3.2333	4.2583	1.7705		1.7705
H7	1.0928	2.1129	3.2333	4.2583	1.7705	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.619
C2	C1	H6	110.619	C2	C1	H7	110.619
C2	C3	H4	180.000	H5	C1	H6	108.300
H5	C1	H7	108.300	H6	C1	H7	108.300

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: G3

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: G3

States and conformations

All results from a given calculation for CH₃CCH (propyne)