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	hartrees
Energy at 0K	-2690.991462
Energy at 298.15K
HF Energy	-2690.192372
Nuclear repulsion energy	252.285103

Atom	x (Å)	y (Å)	z (Å)
C1	0.901	-0.422	0.000
Br2	-0.668	0.750	0.000
H3	1.741	0.267	0.000
C4	0.901	-1.259	1.265
C5	0.901	-1.259	-1.265
H6	0.024	-1.906	1.295
H7	1.793	-1.888	1.282
H8	0.900	-0.635	2.155
H9	0.024	-1.906	-1.295
H10	1.793	-1.888	-1.282
H11	0.900	-0.635	-2.155

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9579	1.0865	1.5170	1.5170	2.1560	2.1428	2.1660	2.1560	2.1428	2.1660
Br2	1.9579		2.4571	2.8455	2.8455	3.0344	3.8289	3.0034	3.0344	3.8289	3.0034
H3	1.0865	2.4571		2.1529	2.1529	3.0571	2.5084	2.4834	3.0571	2.5084	2.4834
C4	1.5170	2.8455	2.1529		2.5296	1.0896	1.0919	1.0878	2.7822	2.7713	3.4768
C5	1.5170	2.8455	2.1529	2.5296		2.7822	2.7713	3.4768	1.0896	1.0919	1.0878
H6	2.1560	3.0344	3.0571	1.0896	2.7822		1.7691	1.7666	2.5907	3.1264	3.7801
H7	2.1428	3.8289	2.5084	1.0919	2.7713	1.7691		1.7697	3.1264	2.5647	3.7667
H8	2.1660	3.0034	2.4834	1.0878	3.4768	1.7666	1.7697		3.7801	3.7667	4.3109
H9	2.1560	3.0344	3.0571	2.7822	1.0896	2.5907	3.1264	3.7801		1.7691	1.7666
H10	2.1428	3.8289	2.5084	2.7713	1.0919	3.1264	2.5647	3.7667	1.7691		1.7697
H11	2.1660	3.0034	2.4834	3.4768	1.0878	3.7801	3.7667	4.3109	1.7666	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.544	C1	C4	H7	109.359
C1	C4	H8	111.452	C1	C5	H9	110.544
C1	C5	H10	109.359	C1	C5	H11	111.452
Br2	C1	H3	103.923	Br2	C1	C4	109.288
Br2	C1	C5	109.288	H3	C1	C4	110.485
H3	C1	C5	110.485	C4	C1	C5	112.971
H6	C4	H7	108.382	H6	C4	H8	108.462
H7	C4	H8	108.566	H9	C5	H10	108.382
H9	C5	H11	108.462	H10	C5	H11	108.566

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

using model chemistry: CCD/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: CCD/cc-pVTZ

States and conformations

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