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	hartrees
Energy at 0K	-2803.295122
Energy at 298.15K	-2803.303182
HF Energy	-2803.295122
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3091	4.73
2	A₁	3247	3080	15.00
3	A₁	3226	3060	0.06
4	A₁	1675	1589	22.38
5	A₁	1543	1463	38.23
6	A₁	1225	1162	0.00
7	A₁	1116	1058	19.81
8	A₁	1062	1007	14.19
9	A₁	1020	967	13.94
10	A₁	692	656	18.68
11	A₁	327	310	1.81
12	A₂	1000	948	0.00
13	A₂	869	824	0.00
14	A₂	422	400	0.00
15	B₁	1021	969	0.25
16	B₁	945	896	3.16
17	B₁	769	729	46.66
18	B₁	715	678	24.69
19	B₁	481	456	6.27
20	B₁	174	165	0.33
21	B₂	3255	3088	8.61
22	B₂	3235	3068	9.52
23	B₂	1676	1589	1.92
24	B₂	1505	1427	8.59
25	B₂	1367	1296	1.13
26	B₂	1341	1272	0.01
27	B₂	1202	1140	0.05
28	B₂	1119	1062	4.05
29	B₂	631	599	0.25
30	B₂	258	245	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.798
C2	0.000	-0.098
C3	1.212	-0.777
C4	-1.212	-0.777
C5	1.204	-2.168
C6	-1.204	-2.168
C7	0.000	-2.865
H8	2.146	-0.225
H9	-2.146	-0.225
H10	2.147	-2.706
H11	-2.147	-2.706
H12	0.000	-3.951

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.8965	2.8458	2.8458	4.1450	4.1450	4.6634	2.9490	2.9490	4.9897	4.9897	5.7487
C2	1.8965		1.3890	1.3890	2.3945	2.3945	2.7669	2.1493	2.1493	3.3778	3.3778	3.8522
C3	2.8458	1.3890		2.4244	1.3916	2.7884	2.4150	1.0842	3.4028	2.1440	3.8740	3.3977
C4	2.8458	1.3890	2.4244		2.7884	1.3916	2.4150	3.4028	1.0842	3.8740	2.1440	3.3977
C5	4.1450	2.3945	1.3916	2.7884		2.4082	1.3914	2.1592	3.8725	1.0856	3.3941	2.1511
C6	4.1450	2.3945	2.7884	1.3916	2.4082		1.3914	3.8725	2.1592	3.3941	1.0856	2.1511
C7	4.6634	2.7669	2.4150	2.4150	1.3914	1.3914		3.4022	3.4022	2.1530	2.1530	1.0853
H8	2.9490	2.1493	1.0842	3.4028	2.1592	3.8725	3.4022		4.2912	2.4810	4.9581	4.2993
H9	2.9490	2.1493	3.4028	1.0842	3.8725	2.1592	3.4022	4.2912		4.9581	2.4810	4.2993
H10	4.9897	3.3778	2.1440	3.8740	1.0856	3.3941	2.1530	2.4810	4.9581		4.2942	2.4818
H11	4.9897	3.3778	3.8740	2.1440	3.3941	1.0856	2.1530	4.9581	2.4810	4.2942		2.4818
H12	5.7487	3.8522	3.3977	3.3977	2.1511	2.1511	1.0853	4.2993	4.2993	2.4818	2.4818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.226	Br1	C2	C4	119.226
C2	C3	C5	118.891	C2	C3	H8	120.193
C2	C4	C6	118.891	C2	C4	H9	120.193
C3	C2	C4	121.549	C3	C5	C7	120.406
C3	C5	H10	119.365	C4	C6	C7	120.406
C4	C6	H11	119.365	C5	C3	H8	120.916
C5	C7	C6	119.858	C5	C7	H12	120.071
C6	C4	H9	120.916	C6	C7	H12	120.071
C7	C5	H10	120.230	C7	C6	H11	120.230

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	Br	-0.124
2	C	0.053
3	C	-0.174
4	C	-0.174
5	C	-0.167
6	C	-0.167
7	C	-0.162
8	H	0.191
9	H	0.191
10	H	0.178
11	H	0.178
12	H	0.175

<r²>	341.802
(<r²>)^1/2	18.488

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)