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	hartrees
Energy at 0K	-116.345476
Energy at 298.15K
HF Energy	-115.875016
Nuclear repulsion energy	57.808470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3457	3457
2	A₁	3036	3036
3	A₁	2114	2114
4	A₁	1394	1394
5	A₁	932	932
6	E	3121	3121
6	E	3121	3121
7	E	1466	1466
7	E	1466	1466
8	E	1039	1039
8	E	1039	1039
9	E	550	550
9	E	550	550
10	E	257	257
10	E	257	257

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.262
C2	0.000	0.000	0.216
C3	0.000	0.000	1.449
H4	0.000	0.000	2.524
H5	0.000	1.033	-1.648
H6	0.895	-0.516	-1.648
H7	-0.895	-0.516	-1.648

	C1	C2	C3	H4	H5	H6	H7
C1		1.4780	2.7115	3.7864	1.1026	1.1026	1.1026
C2	1.4780		1.2335	2.3084	2.1309	2.1309	2.1309
C3	2.7115	1.2335		1.0749	3.2650	3.2650	3.2650
H4	3.7864	2.3084	1.0749		4.2982	4.2982	4.2982
H5	1.1026	2.1309	3.2650	4.2982		1.7891	1.7891
H6	1.1026	2.1309	3.2650	4.2982	1.7891		1.7891
H7	1.1026	2.1309	3.2650	4.2982	1.7891	1.7891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.481
C2	C1	H6	110.481	C2	C1	H7	110.481
C2	C3	H4	180.000	H5	C1	H6	108.443
H5	C1	H7	108.443	H6	C1	H7	108.443

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP4=FULL/daug-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=FULL/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)