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	hartrees
Energy at 0K	-116.282648
Energy at 298.15K
HF Energy	-115.862642
Nuclear repulsion energy	58.439678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3498	3322	41.54
2	A₁	3076	2922	16.11
3	A₁	2246	2133	0.46
4	A₁	1468	1395	0.04
5	A₁	957	909	1.67
6	E	3151	2993	11.27
6	E	3151	2993	11.27
7	E	1534	1457	6.76
7	E	1534	1457	6.76
8	E	1082	1027	0.63
8	E	1082	1027	0.63
9	E	553	525	53.61
9	E	553	525	53.61
10	E	285	271	0.47
10	E	285	271	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.248
C2	0.000	0.000	0.219
C3	0.000	0.000	1.430
H4	0.000	0.000	2.499
H5	0.000	1.024	-1.637
H6	0.887	-0.512	-1.637
H7	-0.887	-0.512	-1.637

	C1	C2	C3	H4	H5	H6	H7
C1		1.4673	2.6783	3.7465	1.0957	1.0957	1.0957
C2	1.4673		1.2110	2.2792	2.1200	2.1200	2.1200
C3	2.6783	1.2110		1.0682	3.2336	3.2336	3.2336
H4	3.7465	2.2792	1.0682		4.2603	4.2603	4.2603
H5	1.0957	2.1200	3.2336	4.2603		1.7743	1.7743
H6	1.0957	2.1200	3.2336	4.2603	1.7743		1.7743
H7	1.0957	2.1200	3.2336	4.2603	1.7743	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.782
C2	C1	H6	110.782	C2	C1	H7	110.782
C2	C3	H4	180.000	H5	C1	H6	108.129
H5	C1	H7	108.129	H6	C1	H7	108.129

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CCSD=FULL/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: CCSD=FULL/6-31G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)