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	hartrees
Energy at 0K	-118.983405
Energy at 298.15K
HF Energy	-118.315753
Nuclear repulsion energy	83.186215

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.589
C2	0.000	1.257	-0.259
C3	0.000	-1.257	-0.259
H4	0.871	0.000	1.240
H5	-0.871	0.000	1.240
H6	0.000	2.155	0.350
H7	0.000	-2.155	0.350
H8	0.877	1.287	-0.901
H9	-0.877	1.287	-0.901
H10	-0.877	-1.287	-0.901
H11	0.877	-1.287	-0.901

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5165	1.5165	1.0878	1.0878	2.1684	2.1684	2.1553	2.1553	2.1553	2.1553
C2	1.5165		2.5138	2.1421	2.1421	1.0856	3.4662	1.0869	1.0869	2.7665	2.7665
C3	1.5165	2.5138		2.1421	2.1421	3.4662	1.0856	2.7665	2.7665	1.0869	1.0869
H4	1.0878	2.1421	2.1421		1.7424	2.4893	2.4893	2.4982	3.0492	3.0492	2.4982
H5	1.0878	2.1421	2.1421	1.7424		2.4893	2.4893	3.0492	2.4982	2.4982	3.0492
H6	2.1684	1.0856	3.4662	2.4893	2.4893		4.3104	1.7570	1.7570	3.7663	3.7663
H7	2.1684	3.4662	1.0856	2.4893	2.4893	4.3104		3.7663	3.7663	1.7570	1.7570
H8	2.1553	1.0869	2.7665	2.4982	3.0492	1.7570	3.7663		1.7542	3.1155	2.5747
H9	2.1553	1.0869	2.7665	3.0492	2.4982	1.7570	3.7663	1.7542		2.5747	3.1155
H10	2.1553	2.7665	1.0869	3.0492	2.4982	3.7663	1.7570	3.1155	2.5747		1.7542
H11	2.1553	2.7665	1.0869	2.4982	3.0492	3.7663	1.7570	2.5747	3.1155	1.7542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.816	C1	C2	H8	110.686
C1	C2	H9	110.686	C1	C3	H7	111.816
C1	C3	H10	110.686	C1	C3	H11	110.686
C2	C1	C3	111.958	C2	C1	H4	109.575
C2	C1	H5	109.575	C3	C1	H4	109.575
C3	C1	H5	109.575	H4	C1	H5	106.430
H6	C2	H8	107.943	H6	C2	H9	107.943
H7	C3	H10	107.943	H7	C3	H11	107.943
H8	C2	H9	107.610	H10	C3	H11	107.610

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: MP2=FULL/aug-cc-pVQZ

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: MP2=FULL/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)