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	hartrees
Energy at 0K	-2806.992066
Energy at 298.15K	-2806.999912
HF Energy	-2806.992066
Nuclear repulsion energy	428.354289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	3108	2.87
2	A₁	3141	3096	22.32
3	A₁	3118	3073	0.17
4	A₁	1580	1557	28.07
5	A₁	1470	1449	40.18
6	A₁	1177	1160	0.02
7	A₁	1057	1042	19.78
8	A₁	1017	1002	25.62
9	A₁	993	979	15.79
10	A₁	665	656	23.76
11	A₁	305	301	3.32
12	A₂	939	926	0.00
13	A₂	810	799	0.00
14	A₂	400	394	0.00
15	B₁	964	950	0.06
16	B₁	881	868	1.54
17	B₁	720	710	60.35
18	B₁	679	669	17.48
19	B₁	453	446	8.89
20	B₁	158	156	0.43
21	B₂	3151	3106	12.98
22	B₂	3127	3082	13.99
23	B₂	1586	1564	2.26
24	B₂	1442	1421	6.68
25	B₂	1329	1310	0.61
26	B₂	1303	1285	0.29
27	B₂	1163	1146	0.10
28	B₂	1076	1060	4.43
29	B₂	614	605	0.33
30	B₂	248	245	0.01

Atom	y (Å)	z (Å)
Br1	0.000	1.817
C2	0.000	-0.107
C3	1.220	-0.789
C4	-1.220	-0.789
C5	1.210	-2.188
C6	-1.210	-2.188
C7	0.000	-2.889
H8	2.155	-0.238
H9	-2.155	-0.238
H10	2.155	-2.726
H11	-2.155	-2.726
H12	0.000	-3.977

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9246	2.8775	2.8775	4.1839	4.1839	4.7068	2.9783	2.9783	5.0288	5.0288	5.7944
C2	1.9246		1.3971	1.3971	2.4067	2.4067	2.7822	2.1594	2.1594	3.3918	3.3918	3.8698
C3	2.8775	1.3971		2.4390	1.3989	2.8032	2.4288	1.0862	3.4197	2.1513	3.8913	3.4134
C4	2.8775	1.3971	2.4390		2.8032	1.3989	2.4288	3.4197	1.0862	3.8913	2.1513	3.4134
C5	4.1839	2.4067	1.3989	2.8032		2.4195	1.3985	2.1672	3.8893	1.0881	3.4079	2.1598
C6	4.1839	2.4067	2.8032	1.3989	2.4195		1.3985	3.8893	2.1672	3.4079	1.0881	2.1598
C7	4.7068	2.7822	2.4288	2.4288	1.3985	1.3985		3.4171	3.4171	2.1616	2.1616	1.0876
H8	2.9783	2.1594	1.0862	3.4197	2.1672	3.8893	3.4171		4.3110	2.4881	4.9774	4.3159
H9	2.9783	2.1594	3.4197	1.0862	3.8893	2.1672	3.4171	4.3110		4.9774	2.4881	4.3159
H10	5.0288	3.3918	2.1513	3.8913	1.0881	3.4079	2.1616	2.4881	4.9774		4.3108	2.4922
H11	5.0288	3.3918	3.8913	2.1513	3.4079	1.0881	2.1616	4.9774	2.4881	4.3108		2.4922
H12	5.7944	3.8698	3.4134	3.4134	2.1598	2.1598	1.0876	4.3159	4.3159	2.4922	2.4922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.288	Br1	C2	C4	119.288
C2	C3	C5	118.896	C2	C3	H8	120.232
C2	C4	C6	118.896	C2	C4	H9	120.232
C3	C2	C4	121.424	C3	C5	C7	120.514
C3	C5	H10	119.287	C4	C6	C7	120.514
C4	C6	H11	119.287	C5	C3	H8	120.872
C5	C7	C6	119.757	C5	C7	H12	120.122
C6	C4	H9	120.872	C6	C7	H12	120.122
C7	C5	H10	120.199	C7	C6	H11	120.199

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: B97D3/6-311G**

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	-0.034
2	C	-0.175
3	C	-0.016
4	C	-0.016
5	C	-0.089
6	C	-0.089
7	C	-0.078
8	H	0.105
9	H	0.105
10	H	0.097
11	H	0.097
12	H	0.093

<r²>	347.343
(<r²>)^1/2	18.637

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: B97D3/6-311G**

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)