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	hartrees
Energy at 0K	-116.318371
Energy at 298.15K
HF Energy	-115.876394
Nuclear repulsion energy	57.954325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3465	3465	49.67
2	A₁	3050	3050	18.92
3	A₁	2194	2194	3.25
4	A₁	1408	1408	0.85
5	A₁	939	939	1.19
6	E	3130	3130	8.65
6	E	3130	3130	8.65
7	E	1476	1476	6.87
7	E	1476	1476	6.87
8	E	1050	1050	0.02
8	E	1050	1050	0.02
9	E	578	578	49.46
9	E	578	578	49.46
10	E	280	280	3.78
10	E	280	280	3.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.260
C2	0.000	0.000	0.219
C3	0.000	0.000	1.444
H4	0.000	0.000	2.518
H5	0.000	1.032	-1.645
H6	0.894	-0.516	-1.645
H7	-0.894	-0.516	-1.645

	C1	C2	C3	H4	H5	H6	H7
C1		1.4797	2.7039	3.7784	1.1018	1.1018	1.1018
C2	1.4797		1.2243	2.2987	2.1312	2.1312	2.1312
C3	2.7039	1.2243		1.0745	3.2567	3.2567	3.2567
H4	3.7784	2.2987	1.0745		4.2893	4.2893	4.2893
H5	1.1018	2.1312	3.2567	4.2893		1.7883	1.7883
H6	1.1018	2.1312	3.2567	4.2893	1.7883		1.7883
H7	1.1018	2.1312	3.2567	4.2893	1.7883	1.7883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.441
C2	C1	H6	110.441	C2	C1	H7	110.441
C2	C3	H4	180.000	H5	C1	H6	108.484
H5	C1	H7	108.484	H6	C1	H7	108.484

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CCSD/daug-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: CCSD/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)