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	hartrees
Energy at 0K	-2800.955474
Energy at 298.15K	-2800.948300
Nuclear repulsion energy	430.708303

Atom	y (Å)	z (Å)
Br1	0.000	1.803
C2	0.000	-0.093
C3	1.217	-0.777
C4	-1.217	-0.777
C5	1.208	-2.175
C6	-1.208	-2.175
C7	0.000	-2.879
H8	2.151	-0.230
H9	-2.151	-0.230
H10	2.149	-2.711
H11	-2.149	-2.711
H12	0.000	-3.961

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.8961	2.8528	2.8528	4.1572	4.1572	4.6818	2.9590	2.9590	4.9990	4.9990	5.7644
C2	1.8961		1.3964	1.3964	2.4067	2.4067	2.7857	2.1549	2.1549	3.3867	3.3867	3.8682
C3	2.8528	1.3964		2.4348	1.3978	2.7991	2.4289	1.0820	3.4122	2.1462	3.8822	3.4091
C4	2.8528	1.3964	2.4348		2.7991	1.3978	2.4289	3.4122	1.0820	3.8822	2.1462	3.4091
C5	4.1572	2.4067	1.3978	2.7991		2.4154	1.3979	2.1619	3.8811	1.0831	3.3993	2.1564
C6	4.1572	2.4067	2.7991	1.3978	2.4154		1.3979	3.8811	2.1619	3.3993	1.0831	2.1564
C7	4.6818	2.7857	2.4289	2.4289	1.3979	1.3979		3.4123	3.4123	2.1557	2.1557	1.0826
H8	2.9590	2.1549	1.0820	3.4122	2.1619	3.8811	3.4123		4.3012	2.4811	4.9642	4.3072
H9	2.9590	2.1549	3.4122	1.0820	3.8811	2.1619	3.4123	4.3012		4.9642	2.4811	4.3072
H10	4.9990	3.3867	2.1462	3.8822	1.0831	3.3993	2.1557	2.4811	4.9642		4.2983	2.4867
H11	4.9990	3.3867	3.8822	2.1462	3.3993	1.0831	2.1557	4.9642	2.4811	4.2983		2.4867
H12	5.7644	3.8682	3.4091	3.4091	2.1564	2.1564	1.0826	4.3072	4.3072	2.4867	2.4867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.327	Br1	C2	C4	119.327
C2	C3	C5	118.931	C2	C3	H8	120.267
C2	C4	C6	118.931	C2	C4	H9	120.267
C3	C2	C4	121.345	C3	C5	C7	120.633
C3	C5	H10	119.241	C4	C6	C7	120.633
C4	C6	H11	119.241	C5	C3	H8	120.802
C5	C7	C6	119.527	C5	C7	H12	120.236
C6	C4	H9	120.802	C6	C7	H12	120.236
C7	C5	H10	120.125	C7	C6	H11	120.125

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: MP2/6-31+G**

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 C6H5Br (bromobenzene)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)