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	hartrees
Energy at 0K	-116.363512
Energy at 298.15K
HF Energy	-115.878867
Nuclear repulsion energy	58.635525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3530	3345	55.11
2	A₁	3091	2929	13.13
3	A₁	2241	2123	0.82
4	A₁	1445	1369	0.31
5	A₁	948	898	1.05
6	E	3168	3001	6.92
6	E	3168	3001	6.92
7	E	1514	1434	5.97
7	E	1514	1434	5.97
8	E	1072	1016	0.33
8	E	1072	1016	0.33
9	E	624	591	44.19
9	E	624	591	44.19
10	E	327	310	3.62
10	E	327	310	3.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.244
C2	0.000	0.000	0.220
C3	0.000	0.000	1.426
H4	0.000	0.000	2.488
H5	0.000	1.021	-1.632
H6	0.884	-0.511	-1.632
H7	-0.884	-0.511	-1.632

	C1	C2	C3	H4	H5	H6	H7
C1		1.4643	2.6702	3.7320	1.0921	1.0921	1.0921
C2	1.4643		1.2059	2.2678	2.1145	2.1145	2.1145
C3	2.6702	1.2059		1.0618	3.2235	3.2235	3.2235
H4	3.7320	2.2678	1.0618		4.2440	4.2440	4.2440
H5	1.0921	2.1145	3.2235	4.2440		1.7687	1.7687
H6	1.0921	2.1145	3.2235	4.2440	1.7687		1.7687
H7	1.0921	2.1145	3.2235	4.2440	1.7687	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.771
C2	C1	H6	110.771	C2	C1	H7	110.771
C2	C3	H4	180.000	H5	C1	H6	108.140
H5	C1	H7	108.140	H6	C1	H7	108.140

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: QCISD/6-31G(2df,p)

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: QCISD/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CCH (propyne)