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	hartrees
Energy at 0K	-116.297390
Energy at 298.15K
HF Energy	-115.874963
Nuclear repulsion energy	57.976386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3497	3389	53.80	40.31	0.21	0.34
2	A₁	3077	2982	16.57	227.36	0.01	0.02
3	A₁	2128	2062	3.39	108.36	0.15	0.25
4	A₁	1396	1353	0.34	6.73	0.47	0.64
5	A₁	949	919	0.82	7.09	0.04	0.08
6	E	3170	3072	5.28	66.21	0.75	0.86
6	E	3170	3072	5.28	66.21	0.75	0.86
7	E	1472	1427	7.91	5.59	0.75	0.86
7	E	1472	1427	7.91	5.59	0.75	0.86
8	E	1044	1012	0.01	0.16	0.75	0.86
8	E	1044	1012	0.01	0.16	0.75	0.86
9	E	565	547	51.99	1.70	0.75	0.86
9	E	565	547	51.99	1.70	0.75	0.86
10	E	266	258	3.33	4.73	0.75	0.86
10	E	266	258	3.33	4.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.257
C2	0.000	0.000	0.213
C3	0.000	0.000	1.446
H4	0.000	0.000	2.518
H5	0.000	1.029	-1.643
H6	0.892	-0.515	-1.643
H7	-0.892	-0.515	-1.643

	C1	C2	C3	H4	H5	H6	H7
C1		1.4701	2.7027	3.7755	1.0995	1.0995	1.0995
C2	1.4701		1.2327	2.3054	2.1227	2.1227	2.1227
C3	2.7027	1.2327		1.0727	3.2560	3.2560	3.2560
H4	3.7755	2.3054	1.0727		4.2872	4.2872	4.2872
H5	1.0995	2.1227	3.2560	4.2872		1.7831	1.7831
H6	1.0995	2.1227	3.2560	4.2872	1.7831		1.7831
H7	1.0995	2.1227	3.2560	4.2872	1.7831	1.7831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.567
C2	C1	H6	110.567	C2	C1	H7	110.567
C2	C3	H4	180.000	H5	C1	H6	108.353
H5	C1	H7	108.353	H6	C1	H7	108.353

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP2=FULL/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: MP2=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)