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	hartrees
Energy at 0K	-2690.995928
Energy at 298.15K
HF Energy	-2690.192392
Nuclear repulsion energy	252.051628

Atom	x (Å)	y (Å)	z (Å)
C1	0.904	-0.422	0.000
Br2	-0.671	0.749	0.000
H3	1.742	0.271	0.000
C4	0.904	-1.258	1.265
C5	0.904	-1.258	-1.265
H6	0.028	-1.907	1.295
H7	1.798	-1.886	1.283
H8	0.901	-0.633	2.156
H9	0.028	-1.907	-1.295
H10	1.798	-1.886	-1.283
H11	0.901	-0.633	-2.156

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9621	1.0866	1.5170	1.5170	2.1562	2.1426	2.1663	2.1562	2.1426	2.1663
Br2	1.9621		2.4593	2.8479	2.8479	3.0360	3.8320	3.0049	3.0360	3.8320	3.0049
H3	1.0866	2.4593		2.1542	2.1542	3.0583	2.5103	2.4843	3.0583	2.5103	2.4843
C4	1.5170	2.8479	2.1542		2.5305	1.0899	1.0924	1.0881	2.7825	2.7728	3.4778
C5	1.5170	2.8479	2.1542	2.5305		2.7825	2.7728	3.4778	1.0899	1.0924	1.0881
H6	2.1562	3.0360	3.0583	1.0899	2.7825		1.7699	1.7674	2.5901	3.1274	3.7805
H7	2.1426	3.8320	2.5103	1.0924	2.7728	1.7699		1.7705	3.1274	2.5667	3.7685
H8	2.1663	3.0049	2.4843	1.0881	3.4778	1.7674	1.7705		3.7805	3.7685	4.3118
H9	2.1562	3.0360	3.0583	2.7825	1.0899	2.5901	3.1274	3.7805		1.7699	1.7674
H10	2.1426	3.8320	2.5103	2.7728	1.0924	3.1274	2.5667	3.7685	1.7699		1.7705
H11	2.1663	3.0049	2.4843	3.4778	1.0881	3.7805	3.7685	4.3118	1.7674	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.537	C1	C4	H7	109.314
C1	C4	H8	111.457	C1	C5	H9	110.537
C1	C5	H10	109.314	C1	C5	H11	111.457
Br2	C1	H3	103.803	Br2	C1	C4	109.215
Br2	C1	C5	109.215	H3	C1	C4	110.575
H3	C1	C5	110.575	C4	C1	C5	113.037
H6	C4	H7	108.394	H6	C4	H8	108.485
H7	C4	H8	108.581	H9	C5	H10	108.394
H9	C5	H11	108.485	H10	C5	H11	108.581

All results from a given calculation for CH₃CHBrCH₃ (i-propyl bromide)

using model chemistry: CCSD/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 CH3CHBrCH3 (i-propyl bromide)

using model chemistry: CCSD/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHBrCH₃ (i-propyl bromide)