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	hartrees
Energy at 0K	-2800.731645
Energy at 298.15K
Nuclear repulsion energy	432.761636

Atom	y (Å)	z (Å)
Br1	0.000	1.797
C2	0.000	-0.101
C3	1.208	-0.778
C4	-1.208	-0.778
C5	1.200	-2.165
C6	-1.200	-2.165
C7	0.000	-2.860
H8	2.137	-0.230
H9	-2.137	-0.230
H10	2.138	-2.700
H11	-2.138	-2.700
H12	0.000	-3.940

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.8982	2.8443	2.8443	4.1399	4.1399	4.6573	2.9456	2.9456	4.9798	4.9798	5.7372
C2	1.8982		1.3845	1.3845	2.3875	2.3875	2.7592	2.1407	2.1407	3.3657	3.3657	3.8391
C3	2.8443	1.3845		2.4153	1.3869	2.7787	2.4070	1.0786	3.3890	2.1356	3.8587	3.3848
C4	2.8443	1.3845	2.4153		2.7787	1.3869	2.4070	3.3890	1.0786	3.8587	2.1356	3.3848
C5	4.1399	2.3875	1.3869	2.7787		2.4003	1.3870	2.1495	3.8572	1.0800	3.3810	2.1428
C6	4.1399	2.3875	2.7787	1.3869	2.4003		1.3870	3.8572	2.1495	3.3810	1.0800	2.1428
C7	4.6573	2.7592	2.4070	2.4070	1.3870	1.3870		3.3886	3.3886	2.1442	2.1442	1.0799
H8	2.9456	2.1407	1.0786	3.3890	2.1495	3.8572	3.3886		4.2736	2.4699	4.9373	4.2812
H9	2.9456	2.1407	3.3890	1.0786	3.8572	2.1495	3.3886	4.2736		4.9373	2.4699	4.2812
H10	4.9798	3.3657	2.1356	3.8587	1.0800	3.3810	2.1442	2.4699	4.9373		4.2765	2.4717
H11	4.9798	3.3657	3.8587	2.1356	3.3810	1.0800	2.1442	4.9373	2.4699	4.2765		2.4717
H12	5.7372	3.8391	3.3848	3.3848	2.1428	2.1428	1.0799	4.2812	4.2812	2.4717	2.4717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.275	Br1	C2	C4	119.275
C2	C3	C5	118.965	C2	C3	H8	120.203
C2	C4	C6	118.965	C2	C4	H9	120.203
C3	C2	C4	121.449	C3	C5	C7	120.394
C3	C5	H10	119.400	C4	C6	C7	120.394
C4	C6	H11	119.400	C5	C3	H8	120.832
C5	C7	C6	119.832	C5	C7	H12	120.084
C6	C4	H9	120.832	C6	C7	H12	120.084
C7	C5	H10	120.206	C7	C6	H11	120.206

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: CID/6-31G*

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: CID/6-31G*

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)