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	hartrees
Energy at 0K	-115.491274
Energy at 298.15K
HF Energy	-115.224089
Nuclear repulsion energy	58.355148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3511	3304	42.26
2	A₁	3095	2913	10.99
3	A₁	2266	2133	0.07
4	A₁	1512	1423	0.76
5	A₁	912	859	3.29
6	E	3153	2968	11.00
6	E	3153	2968	11.00
7	E	1592	1499	7.39
7	E	1592	1499	7.39
8	E	1131	1065	2.06
8	E	1131	1065	2.06
9	E	686	646	52.42
9	E	686	646	52.42
10	E	317	298	7.68
10	E	317	298	7.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.255
C2	0.000	0.000	0.225
C3	0.000	0.000	1.433
H4	0.000	0.000	2.496
H5	0.000	1.025	-1.638
H6	0.888	-0.513	-1.638
H7	-0.888	-0.513	-1.638

	C1	C2	C3	H4	H5	H6	H7
C1		1.4802	2.6878	3.7505	1.0945	1.0945	1.0945
C2	1.4802		1.2076	2.2702	2.1270	2.1270	2.1270
C3	2.6878	1.2076		1.0626	3.2378	3.2378	3.2378
H4	3.7505	2.2702	1.0626		4.2591	4.2591	4.2591
H5	1.0945	2.1270	3.2378	4.2591		1.7757	1.7757
H6	1.0945	2.1270	3.2378	4.2591	1.7757		1.7757
H7	1.0945	2.1270	3.2378	4.2591	1.7757	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.505
C2	C1	H6	110.505	C2	C1	H7	110.505
C2	C3	H4	180.000	H5	C1	H6	108.418
H5	C1	H7	108.418	H6	C1	H7	108.418

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CISD/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: CISD/3-21G

States and conformations

All results from a given calculation for CH₃CCH (propyne)