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	hartrees
Energy at 0K	-118.981540
Energy at 298.15K
HF Energy	-118.308394
Nuclear repulsion energy	82.806258

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.589
C2	0.000	1.264	-0.260
C3	0.000	-1.264	-0.260
H4	0.875	0.000	1.243
H5	-0.875	0.000	1.243
H6	0.000	2.162	0.359
H7	0.000	-2.162	0.359
H8	0.882	1.298	-0.903
H9	-0.882	1.298	-0.903
H10	-0.882	-1.298	-0.903
H11	0.882	-1.298	-0.903

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5228	1.5228	1.0927	1.0927	2.1745	2.1745	2.1656	2.1656	2.1656	2.1656
C2	1.5228		2.5283	2.1502	2.1502	1.0907	3.4818	1.0919	1.0919	2.7850	2.7850
C3	1.5228	2.5283		2.1502	2.1502	3.4818	1.0907	2.7850	2.7850	1.0919	1.0919
H4	1.0927	2.1502	2.1502		1.7509	2.4947	2.4947	2.5083	3.0625	3.0625	2.5083
H5	1.0927	2.1502	2.1502	1.7509		2.4947	2.4947	3.0625	2.5083	2.5083	3.0625
H6	2.1745	1.0907	3.4818	2.4947	2.4947		4.3245	1.7655	1.7655	3.7874	3.7874
H7	2.1745	3.4818	1.0907	2.4947	2.4947	4.3245		3.7874	3.7874	1.7655	1.7655
H8	2.1656	1.0919	2.7850	2.5083	3.0625	1.7655	3.7874		1.7633	3.1384	2.5962
H9	2.1656	1.0919	2.7850	3.0625	2.5083	1.7655	3.7874	1.7633		2.5962	3.1384
H10	2.1656	2.7850	1.0919	3.0625	2.5083	3.7874	1.7655	3.1384	2.5962		1.7633
H11	2.1656	2.7850	1.0919	2.5083	3.0625	3.7874	1.7655	2.5962	3.1384	1.7633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.542	C1	C2	H8	110.750
C1	C2	H9	110.750	C1	C3	H7	111.542
C1	C3	H10	110.750	C1	C3	H11	110.750
C2	C1	C3	112.223	C2	C1	H4	109.492
C2	C1	H5	109.492	C3	C1	H4	109.492
C3	C1	H5	109.492	H4	C1	H5	106.485
H6	C2	H8	107.979	H6	C2	H9	107.979
H7	C3	H10	107.979	H7	C3	H11	107.979
H8	C2	H9	107.694	H10	C3	H11	107.694

All results from a given calculation for C₃H₈ (Propane)

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

States and conformations

All results from a given calculation for C₃H₈ (Propane)