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	hartrees
Energy at 0K	-118.959255
Energy at 298.15K
HF Energy	-118.308495
Nuclear repulsion energy	82.927163

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.586
C2	0.000	1.262	-0.260
C3	0.000	-1.262	-0.260
H4	0.874	0.000	1.238
H5	-0.874	0.000	1.238
H6	0.000	2.156	0.362
H7	0.000	-2.156	0.362
H8	0.881	1.298	-0.901
H9	-0.881	1.298	-0.901
H10	-0.881	-1.298	-0.901
H11	0.881	-1.298	-0.901

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5197	1.5197	1.0905	1.0905	2.1678	2.1678	2.1617	2.1617	2.1617	2.1617
C2	1.5197		2.5250	2.1451	2.1451	1.0890	3.4749	1.0900	1.0900	2.7828	2.7828
C3	1.5197	2.5250		2.1451	2.1451	3.4749	1.0890	2.7828	2.7828	1.0900	1.0900
H4	1.0905	2.1451	2.1451		1.7487	2.4861	2.4861	2.5022	3.0563	3.0563	2.5022
H5	1.0905	2.1451	2.1451	1.7487		2.4861	2.4861	3.0563	2.5022	2.5022	3.0563
H6	2.1678	1.0890	3.4749	2.4861	2.4861		4.3125	1.7630	1.7630	3.7822	3.7822
H7	2.1678	3.4749	1.0890	2.4861	2.4861	4.3125		3.7822	3.7822	1.7630	1.7630
H8	2.1617	1.0900	2.7828	2.5022	3.0563	1.7630	3.7822		1.7611	3.1373	2.5964
H9	2.1617	1.0900	2.7828	3.0563	2.5022	1.7630	3.7822	1.7611		2.5964	3.1373
H10	2.1617	2.7828	1.0900	3.0563	2.5022	3.7822	1.7630	3.1373	2.5964		1.7611
H11	2.1617	2.7828	1.0900	2.5022	3.0563	3.7822	1.7630	2.5964	3.1373	1.7611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.335	C1	C2	H8	110.781
C1	C2	H9	110.781	C1	C3	H7	111.335
C1	C3	H10	110.781	C1	C3	H11	110.781
C2	C1	C3	112.349	C2	C1	H4	109.432
C2	C1	H5	109.432	C3	C1	H4	109.432
C3	C1	H5	109.432	H4	C1	H5	106.599
H6	C2	H8	108.016	H6	C2	H9	108.016
H7	C3	H10	108.016	H7	C3	H11	108.016
H8	C2	H9	107.775	H10	C3	H11	107.775

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: CCSD=FULL/aug-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 C3H8 (Propane)

using model chemistry: CCSD=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)