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	hartrees
Energy at 0K	-116.252170
Energy at 298.15K
HF Energy	-115.873618
Nuclear repulsion energy	58.332203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3550	3273	58.44
2	A₁	3134	2889	18.24
3	A₁	2289	2110	1.99
4	A₁	1451	1337	1.29
5	A₁	969	893	1.23
6	E	3220	2968	8.53
6	E	3220	2968	8.53
7	E	1512	1394	7.17
7	E	1512	1394	7.17
8	E	1085	1000	0.35
8	E	1085	1000	0.35
9	E	692	637	39.47
9	E	692	637	39.47
10	E	354	326	7.60
10	E	354	326	7.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.251
C2	0.000	0.000	0.220
C3	0.000	0.000	1.432
H4	0.000	0.000	2.504
H5	0.000	1.027	-1.638
H6	0.890	-0.514	-1.638
H7	-0.890	-0.514	-1.638

	C1	C2	C3	H4	H5	H6	H7
C1		1.4711	2.6834	3.7550	1.0977	1.0977	1.0977
C2	1.4711		1.2124	2.2839	2.1228	2.1228	2.1228
C3	2.6834	1.2124		1.0716	3.2373	3.2373	3.2373
H4	3.7550	2.2839	1.0716		4.2671	4.2671	4.2671
H5	1.0977	2.1228	3.2373	4.2671		1.7796	1.7796
H6	1.0977	2.1228	3.2373	4.2671	1.7796		1.7796
H7	1.0977	2.1228	3.2373	4.2671	1.7796	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.617
C2	C1	H6	110.617	C2	C1	H7	110.617
C2	C3	H4	180.000	H5	C1	H6	108.302
H5	C1	H7	108.302	H6	C1	H7	108.302

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CISD/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: CISD/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)