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	hartrees
Energy at 0K	-116.307737
Energy at 298.15K
HF Energy	-115.874745
Nuclear repulsion energy	58.395750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3517	3325	47.23
2	A₁	3107	2938	20.59
3	A₁	2218	2097	2.57
4	A₁	1464	1384	0.41
5	A₁	948	897	1.70
6	E	3188	3014	10.66
6	E	3188	3014	10.66
7	E	1528	1445	6.46
7	E	1528	1445	6.46
8	E	1079	1020	0.00
8	E	1079	1020	0.00
9	E	571	540	66.08
9	E	571	540	66.08
10	E	265	251	2.42
10	E	265	251	2.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.252
C2	0.000	0.000	0.218
C3	0.000	0.000	1.434
H4	0.000	0.000	2.499
H5	0.000	1.021	-1.635
H6	0.884	-0.510	-1.635
H7	-0.884	-0.510	-1.635

	C1	C2	C3	H4	H5	H6	H7
C1		1.4701	2.6860	3.7502	1.0903	1.0903	1.0903
C2	1.4701		1.2158	2.2801	2.1158	2.1158	2.1158
C3	2.6860	1.2158		1.0642	3.2344	3.2344	3.2344
H4	3.7502	2.2801	1.0642		4.2575	4.2575	4.2575
H5	1.0903	2.1158	3.2344	4.2575		1.7680	1.7680
H6	1.0903	2.1158	3.2344	4.2575	1.7680		1.7680
H7	1.0903	2.1158	3.2344	4.2575	1.7680	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.575
C2	C1	H6	110.575	C2	C1	H7	110.575
C2	C3	H4	180.000	H5	C1	H6	108.345
H5	C1	H7	108.345	H6	C1	H7	108.345

All results from a given calculation for CH₃CCH (propyne)

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

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/6-31+G**

States and conformations

All results from a given calculation for CH₃CCH (propyne)