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	hartrees
Energy at 0K	-116.337323
Energy at 298.15K
HF Energy	-115.875210
Nuclear repulsion energy	57.779390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3441	3441
2	A₁	3027	3027
3	A₁	2144	2144
4	A₁	1393	1393
5	A₁	929	929
6	E	3109	3109
6	E	3108	3108
7	E	1464	1464
7	E	1464	1464
8	E	1038	1038
8	E	1038	1038
9	E	543	543
9	E	543	543
10	E	256	256
10	E	255	255

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.264
C2	0.000	0.000	0.218
C3	0.000	0.000	1.449
H4	0.000	0.000	2.526
H5	0.000	1.034	-1.649
H6	0.896	-0.517	-1.649
H7	-0.896	-0.517	-1.649

	C1	C2	C3	H4	H5	H6	H7
C1		1.4814	2.7128	3.7891	1.1038	1.1038	1.1038
C2	1.4814		1.2314	2.3077	2.1342	2.1342	2.1342
C3	2.7128	1.2314		1.0764	3.2663	3.2663	3.2663
H4	3.7891	2.3077	1.0764		4.3008	4.3008	4.3008
H5	1.1038	2.1342	3.2663	4.3008		1.7916	1.7916
H6	1.1038	2.1342	3.2663	4.3008	1.7916		1.7916
H7	1.1038	2.1342	3.2663	4.3008	1.7916	1.7916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.435
C2	C1	H6	110.435	C2	C1	H7	110.435
C2	C3	H4	180.000	H5	C1	H6	108.490
H5	C1	H7	108.490	H6	C1	H7	108.490

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: QCISD(T)/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: QCISD(T)/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)