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	hartrees
Energy at 0K	-116.443847
Energy at 298.15K
HF Energy	-115.908506
Nuclear repulsion energy	58.508329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3451	3451
2	A₁	3043	3043
3	A₁	2170	2170
4	A₁	1413	1413
5	A₁	935	935
6	E	3118	3118
6	E	3117	3117
7	E	1493	1493
7	E	1493	1493
8	E	1059	1059
8	E	1059	1059
9	E	631	631
9	E	631	631
10	E	316	316
10	E	316	316

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.248
C2	0.000	0.000	0.218
C3	0.000	0.000	1.430
H4	0.000	0.000	2.494
H5	0.000	1.022	-1.632
H6	0.885	-0.511	-1.632
H7	-0.885	-0.511	-1.632

	C1	C2	C3	H4	H5	H6	H7
C1		1.4662	2.6780	3.7421	1.0916	1.0916	1.0916
C2	1.4662		1.2118	2.2760	2.1133	2.1133	2.1133
C3	2.6780	1.2118		1.0642	3.2276	3.2276	3.2276
H4	3.7421	2.2760	1.0642		4.2504	4.2504	4.2504
H5	1.0916	2.1133	3.2276	4.2504		1.7702	1.7702
H6	1.0916	2.1133	3.2276	4.2504	1.7702		1.7702
H7	1.0916	2.1133	3.2276	4.2504	1.7702	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.569
C2	C1	H6	110.569	C2	C1	H7	110.569
C2	C3	H4	180.000	H5	C1	H6	108.351
H5	C1	H7	108.351	H6	C1	H7	108.351

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CCSD(T)/daug-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: CCSD(T)/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)