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	hartrees
Energy at 0K	-115.522458
Energy at 298.15K
HF Energy	-115.222433
Nuclear repulsion energy	57.990253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3434	3300	36.00
2	A₁	3028	2911	12.14
3	A₁	2183	2098	0.00
4	A₁	1482	1424	0.53
5	A₁	886	852	3.06
6	E	3086	2966	12.25
6	E	3086	2966	12.25
7	E	1566	1505	6.60
7	E	1566	1505	6.60
8	E	1106	1063	1.85
8	E	1106	1063	1.85
9	E	618	594	50.15
9	E	618	594	50.15
10	E	281	270	4.85
10	E	281	270	4.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.263
C2	0.000	0.000	0.225
C3	0.000	0.000	1.443
H4	0.000	0.000	2.511
H5	0.000	1.030	-1.648
H6	0.892	-0.515	-1.648
H7	-0.892	-0.515	-1.648

	C1	C2	C3	H4	H5	H6	H7
C1		1.4878	2.7057	3.7738	1.0998	1.0998	1.0998
C2	1.4878		1.2179	2.2860	2.1378	2.1378	2.1378
C3	2.7057	1.2179		1.0681	3.2583	3.2583	3.2583
H4	3.7738	2.2860	1.0681		4.2850	4.2850	4.2850
H5	1.0998	2.1378	3.2583	4.2850		1.7840	1.7840
H6	1.0998	2.1378	3.2583	4.2850	1.7840		1.7840
H7	1.0998	2.1378	3.2583	4.2850	1.7840	1.7840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.522
C2	C1	H6	110.521	C2	C1	H7	110.521
C2	C3	H4	180.000	H5	C1	H6	108.401
H5	C1	H7	108.401	H6	C1	H7	108.401

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: QCISD/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)