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	hartrees
Energy at 0K	-116.408096
Energy at 298.15K
HF Energy	-115.908413
Nuclear repulsion energy	58.747037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3500	3268	53.87
2	A₁	3074	2870	14.29
3	A₁	2241	2093	2.75
4	A₁	1437	1342	0.13
5	A₁	950	887	0.86
6	E	3148	2940	6.89
6	E	3148	2940	6.89
7	E	1506	1407	7.35
7	E	1506	1407	7.35
8	E	1075	1004	0.11
8	E	1075	1004	0.11
9	E	664	620	44.37
9	E	664	620	44.37
10	E	342	319	7.84
10	E	342	319	7.84

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	1.423
H4	0.000	0.000	2.484
H5	0.000	1.019	-1.627
H6	0.883	-0.510	-1.627
H7	-0.883	-0.510	-1.627

	C1	C2	C3	H4	H5	H6	H7
C1		1.4639	2.6663	3.7272	1.0889	1.0889	1.0889
C2	1.4639		1.2024	2.2633	2.1099	2.1099	2.1099
C3	2.6663	1.2024		1.0608	3.2156	3.2156	3.2156
H4	3.7272	2.2633	1.0608		4.2351	4.2351	4.2351
H5	1.0889	2.1099	3.2156	4.2351		1.7653	1.7653
H6	1.0889	2.1099	3.2156	4.2351	1.7653		1.7653
H7	1.0889	2.1099	3.2156	4.2351	1.7653	1.7653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.622
C2	C1	H6	110.622	C2	C1	H7	110.622
C2	C3	H4	180.000	H5	C1	H6	108.297
H5	C1	H7	108.297	H6	C1	H7	108.297

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CCD/cc-pVTZ

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: CCD/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)