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	hartrees
Energy at 0K	-116.356665
Energy at 298.15K
HF Energy	-115.912757
Nuclear repulsion energy	59.026066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3563	3563	59.83
2	A₁	3139	3139	14.21
3	A₁	2301	2301	4.65
4	A₁	1471	1471	0.19
5	A₁	967	967	1.00
6	E	3212	3212	6.65
6	E	3212	3212	6.65
7	E	1539	1539	7.95
7	E	1539	1539	7.95
8	E	1100	1100	0.08
8	E	1100	1100	0.08
9	E	731	731	48.33
9	E	731	731	48.33
10	E	366	366	10.64
10	E	366	366	10.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.239
C2	0.000	0.000	0.221
C3	0.000	0.000	1.416
H4	0.000	0.000	2.472
H5	0.000	1.015	-1.619
H6	0.879	-0.507	-1.619
H7	-0.879	-0.507	-1.619

	C1	C2	C3	H4	H5	H6	H7
C1		1.4597	2.6543	3.7109	1.0836	1.0836	1.0836
C2	1.4597		1.1946	2.2512	2.1013	2.1013	2.1013
C3	2.6543	1.1946		1.0566	3.1998	3.1998	3.1998
H4	3.7109	2.2512	1.0566		4.2152	4.2152	4.2152
H5	1.0836	2.1013	3.1998	4.2152		1.7574	1.7574
H6	1.0836	2.1013	3.1998	4.2152	1.7574		1.7574
H7	1.0836	2.1013	3.1998	4.2152	1.7574	1.7574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.550
C2	C1	H6	110.550	C2	C1	H7	110.550
C2	C3	H4	180.000	H5	C1	H6	108.371
H5	C1	H7	108.371	H6	C1	H7	108.371

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CISD/Def2TZVPP

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: CISD/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CCH (propyne)