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	hartrees
Energy at 0K	-118.981281
Energy at 298.15K
HF Energy	-118.308395
Nuclear repulsion energy	82.814540

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	0.358
H7	0.000	-2.162	0.358
H8	0.882	1.297	-0.904
H9	-0.882	1.297	-0.904
H10	-0.882	-1.297	-0.904
H11	0.882	-1.297	-0.904

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5227	1.5227	1.0927	1.0927	2.1747	2.1747	2.1653	2.1653	2.1653	2.1653
C2	1.5227		2.5276	2.1502	2.1502	1.0906	3.4814	1.0918	1.0918	2.7839	2.7839
C3	1.5227	2.5276		2.1502	2.1502	3.4814	1.0906	2.7839	2.7839	1.0918	1.0918
H4	1.0927	2.1502	2.1502		1.7507	2.4952	2.4952	2.5082	3.0624	3.0624	2.5082
H5	1.0927	2.1502	2.1502	1.7507		2.4952	2.4952	3.0624	2.5082	2.5082	3.0624
H6	2.1747	1.0906	3.4814	2.4952	2.4952		4.3247	1.7653	1.7653	3.7865	3.7865
H7	2.1747	3.4814	1.0906	2.4952	2.4952	4.3247		3.7865	3.7865	1.7653	1.7653
H8	2.1653	1.0918	2.7839	2.5082	3.0624	1.7653	3.7865		1.7632	3.1370	2.5947
H9	2.1653	1.0918	2.7839	3.0624	2.5082	1.7653	3.7865	1.7632		2.5947	3.1370
H10	2.1653	2.7839	1.0918	3.0624	2.5082	3.7865	1.7653	3.1370	2.5947		1.7632
H11	2.1653	2.7839	1.0918	2.5082	3.0624	3.7865	1.7653	2.5947	3.1370	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.574	C1	C2	H8	110.742
C1	C2	H9	110.742	C1	C3	H7	111.574
C1	C3	H10	110.742	C1	C3	H11	110.742
C2	C1	C3	112.187	C2	C1	H4	109.503
C2	C1	H5	109.503	C3	C1	H4	109.503
C3	C1	H5	109.503	H4	C1	H5	106.477
H6	C2	H8	107.972	H6	C2	H9	107.972
H7	C3	H10	107.972	H7	C3	H11	107.972
H8	C2	H9	107.691	H10	C3	H11	107.691

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: MP4=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: MP4=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)