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	hartrees
Energy at 0K	-116.642950
Energy at 298.15K
HF Energy	-116.642950
Nuclear repulsion energy	58.902084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3494	3335	48.54
2	A₁	3060	2921	18.69
3	A₁	2252	2150	6.41
4	A₁	1430	1364	0.15
5	A₁	962	919	0.47
6	E	3130	2987	10.85
6	E	3130	2987	10.85
7	E	1499	1431	9.77
7	E	1499	1431	9.77
8	E	1064	1015	1.14
8	E	1064	1015	1.14
9	E	638	609	49.61
9	E	638	609	49.60
10	E	342	326	8.69
10	E	342	326	8.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.235
C2	0.000	0.000	0.217
C3	0.000	0.000	1.417
H4	0.000	0.000	2.481
H5	0.000	1.019	-1.627
H6	0.883	-0.510	-1.627
H7	-0.883	-0.510	-1.627

	C1	C2	C3	H4	H5	H6	H7
C1		1.4517	2.6521	3.7155	1.0922	1.0922	1.0922
C2	1.4517		1.2005	2.2639	2.1068	2.1068	2.1068
C3	2.6521	1.2005		1.0634	3.2103	3.2103	3.2103
H4	3.7155	2.2639	1.0634		4.2322	4.2322	4.2322
H5	1.0922	2.1068	3.2103	4.2322		1.7656	1.7656
H6	1.0922	2.1068	3.2103	4.2322	1.7656		1.7656
H7	1.0922	2.1068	3.2103	4.2322	1.7656	1.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.039
C2	C1	H6	111.039	C2	C1	H7	111.039
C2	C3	H4	180.000	H5	C1	H6	107.859
H5	C1	H7	107.859	H6	C1	H7	107.859

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: mPW1PW91/6-311G*

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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Number	Element	Mulliken
1	C	-0.787
2	C	0.095
3	C	-0.316
4	H	0.237
5	H	0.257
6	H	0.257
7	H	0.257

	x	y	z	Total
	0.000	0.000	-0.761	0.761
CHELPG
AIM
ESP

<r²>	49.631
(<r²>)^1/2	7.045

All results from a given calculation for CH3CCH (propyne)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)