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	hartrees
Energy at 0K	-2792.081697
Energy at 298.15K	-2792.089912
Nuclear repulsion energy	429.439336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3241	3116	2.51
2	A₁	3226	3101	8.71
3	A₁	3203	3079	0.00
4	A₁	1628	1564	31.55
5	A₁	1540	1480	42.01
6	A₁	1243	1194	0.33
7	A₁	1131	1087	29.89
8	A₁	1067	1025	18.82
9	A₁	1040	1000	0.02
10	A₁	708	681	17.24
11	A₁	332	319	1.88
12	A₂	1033	993	0.00
13	A₂	883	849	0.00
14	A₂	431	414	0.00
15	B₁	1058	1017	1.77
16	B₁	982	944	5.24
17	B₁	804	772	25.83
18	B₁	740	711	75.57
19	B₁	504	484	14.26
20	B₁	182	175	0.71
21	B₂	3237	3112	4.88
22	B₂	3212	3088	5.93
23	B₂	1629	1565	3.44
24	B₂	1499	1441	10.02
25	B₂	1387	1333	1.35
26	B₂	1338	1286	0.19
27	B₂	1229	1182	0.12
28	B₂	1113	1070	4.36
29	B₂	654	629	0.29
30	B₂	258	248	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.816
C2	0.000	-0.105
C3	1.208	-0.791
C4	-1.208	-0.791
C5	1.207	-2.186
C6	-1.207	-2.186
C7	0.000	-2.887
H8	2.139	-0.237
H9	-2.139	-0.237
H10	2.151	-2.720
H11	-2.151	-2.720
H12	0.000	-3.971

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9207	2.8726	2.8726	4.1795	4.1795	4.7025	2.9648	2.9648	5.0202	5.0202	5.7871
C2	1.9207		1.3887	1.3887	2.4054	2.4054	2.7818	2.1429	2.1429	3.3862	3.3862	3.8664
C3	2.8726	1.3887		2.4153	1.3952	2.7885	2.4191	1.0831	3.3919	2.1479	3.8733	3.4022
C4	2.8726	1.3887	2.4153		2.7885	1.3952	2.4191	3.3919	1.0831	3.8733	2.1479	3.4022
C5	4.1795	2.4054	1.3952	2.7885		2.4134	1.3955	2.1599	3.8715	1.0849	3.3997	2.1550
C6	4.1795	2.4054	2.7885	1.3952	2.4134		1.3955	3.8715	2.1599	3.3997	1.0849	2.1550
C7	4.7025	2.7818	2.4191	2.4191	1.3955	1.3955		3.4050	3.4050	2.1571	2.1571	1.0845
H8	2.9648	2.1429	1.0831	3.3919	2.1599	3.8715	3.4050		4.2776	2.4831	4.9564	4.3031
H9	2.9648	2.1429	3.3919	1.0831	3.8715	2.1599	3.4050	4.2776		4.9564	2.4831	4.3031
H10	5.0202	3.3862	2.1479	3.8733	1.0849	3.3997	2.1571	2.4831	4.9564		4.3014	2.4880
H11	5.0202	3.3862	3.8733	2.1479	3.3997	1.0849	2.1571	4.9564	2.4831	4.3014		2.4880
H12	5.7871	3.8664	3.4022	3.4022	2.1550	2.1550	1.0845	4.3031	4.3031	2.4880	2.4880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.587	Br1	C2	C4	119.587
C2	C3	C5	119.548	C2	C3	H8	119.696
C2	C4	C6	119.548	C2	C4	H9	119.696
C3	C2	C4	120.826	C3	C5	C7	120.191
C3	C5	H10	119.487	C4	C6	C7	120.191
C4	C6	H11	119.487	C5	C3	H8	120.756
C5	C7	C6	119.696	C5	C7	H12	120.152
C6	C4	H9	120.756	C6	C7	H12	120.152
C7	C5	H10	120.322	C7	C6	H11	120.322

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: B3PW91/3-21G

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	0.198
2	C	-0.365
3	C	-0.173
4	C	-0.173
5	C	-0.211
6	C	-0.211
7	C	-0.218
8	H	0.238
9	H	0.238
10	H	0.226
11	H	0.226
12	H	0.223

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)