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	hartrees
Energy at 0K	-116.335170
Energy at 298.15K
HF Energy	-115.874238
Nuclear repulsion energy	57.740319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3483	3402
2	A₁	3062	2991
3	A₁	2163	2113
4	A₁	1456	1422
5	A₁	947	925
6	E	3141	3069
6	E	3141	3069
7	E	1528	1492
7	E	1528	1492
8	E	1072	1047
8	E	1072	1047
9	E	492	481
9	E	492	481
10	E	208	203
10	E	208	203

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.264
C2	0.000	0.000	0.216
C3	0.000	0.000	1.451
H4	0.000	0.000	2.528
H5	0.000	1.034	-1.650
H6	0.896	-0.517	-1.650
H7	-0.896	-0.517	-1.650

	C1	C2	C3	H4	H5	H6	H7
C1		1.4798	2.7145	3.7913	1.1040	1.1040	1.1040
C2	1.4798		1.2348	2.3115	2.1334	2.1334	2.1334
C3	2.7145	1.2348		1.0767	3.2687	3.2687	3.2687
H4	3.7913	2.3115	1.0767		4.3036	4.3036	4.3036
H5	1.1040	2.1334	3.2687	4.3036		1.7914	1.7914
H6	1.1040	2.1334	3.2687	4.3036	1.7914		1.7914
H7	1.1040	2.1334	3.2687	4.3036	1.7914	1.7914

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.474
C2	C1	H6	110.474	C2	C1	H7	110.474
C2	C3	H4	180.000	H5	C1	H6	108.450
H5	C1	H7	108.450	H6	C1	H7	108.450

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP4/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)