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	hartrees
Energy at 0K	-116.501159
Energy at 298.15K
HF Energy	-115.908513
Nuclear repulsion energy	58.682620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3464	3357
2	A₁	3054	2961
3	A₁	2143	2077
4	A₁	1410	1367
5	A₁	943	914
6	E	3120	3024
6	E	3120	3024
7	E	1501	1455
7	E	1501	1455
8	E	1064	1032
8	E	1064	1031
9	E	636	617
9	E	636	617
10	E	321	311
10	E	320	311

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.242
C2	0.000	0.000	0.215
C3	0.000	0.000	1.427
H4	0.000	0.000	2.485
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		1.4573	2.6690	3.7272	1.0895	1.0895	1.0895
C2	1.4573		1.2117	2.2700	2.1049	2.1049	2.1049
C3	2.6690	1.2117		1.0582	3.2190	3.2190	3.2190
H4	3.7272	2.2700	1.0582		4.2360	4.2360	4.2360
H5	1.0895	2.1049	3.2190	4.2360		1.7657	1.7657
H6	1.0895	2.1049	3.2190	4.2360	1.7657		1.7657
H7	1.0895	2.1049	3.2190	4.2360	1.7657	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.655
C2	C1	H6	110.655	C2	C1	H7	110.655
C2	C3	H4	180.000	H5	C1	H6	108.262
H5	C1	H7	108.262	H6	C1	H7	108.262

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP4=FULL/aug-cc-pVTZ

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: MP4=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)