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	hartrees
Energy at 0K	-116.446182
Energy at 298.15K
HF Energy	-115.907888
Nuclear repulsion energy	58.443590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3450	3450
2	A₁	3042	3042
3	A₁	2125	2125
4	A₁	1410	1410
5	A₁	934	934
6	E	3120	3120
6	E	3120	3120
7	E	1492	1492
7	E	1492	1492
8	E	1057	1057
8	E	1057	1057
9	E	620	620
9	E	620	620
10	E	313	313
10	E	313	313

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.249
C2	0.000	0.000	0.216
C3	0.000	0.000	1.433
H4	0.000	0.000	2.497
H5	0.000	1.022	-1.633
H6	0.885	-0.511	-1.633
H7	-0.885	-0.511	-1.633

	C1	C2	C3	H4	H5	H6	H7
C1		1.4649	2.6813	3.7454	1.0918	1.0918	1.0918
C2	1.4649		1.2164	2.2806	2.1128	2.1128	2.1128
C3	2.6813	1.2164		1.0642	3.2315	3.2315	3.2315
H4	3.7454	2.2806	1.0642		4.2544	4.2544	4.2544
H5	1.0918	2.1128	3.2315	4.2544		1.7700	1.7700
H6	1.0918	2.1128	3.2315	4.2544	1.7700		1.7700
H7	1.0918	2.1128	3.2315	4.2544	1.7700	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.614
C2	C1	H6	110.614	C2	C1	H7	110.614
C2	C3	H4	180.000	H5	C1	H6	108.305
H5	C1	H7	108.305	H6	C1	H7	108.305

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP4/daug-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/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)