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	hartrees
Energy at 0K	-2806.170166
Energy at 298.15K	-2806.178180
Nuclear repulsion energy	433.414613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3222	3083	2.58
2	A₁	3210	3072	12.04
3	A₁	3187	3050	0.10
4	A₁	1639	1569	25.49
5	A₁	1511	1446	39.56
6	A₁	1197	1146	0.00
7	A₁	1098	1051	24.96
8	A₁	1050	1005	12.57
9	A₁	1012	968	14.90
10	A₁	679	650	19.17
11	A₁	322	308	1.54
12	A₂	989	946	0.00
13	A₂	851	815	0.00
14	A₂	411	394	0.00
15	B₁	1011	968	0.09
16	B₁	930	890	1.94
17	B₁	757	725	51.64
18	B₁	708	677	21.60
19	B₁	469	449	7.70
20	B₁	169	162	0.34
21	B₂	3219	3081	5.86
22	B₂	3196	3059	8.49
23	B₂	1647	1576	2.04
24	B₂	1480	1417	7.80
25	B₂	1353	1295	0.88
26	B₂	1330	1273	0.33
27	B₂	1178	1128	0.04
28	B₂	1100	1053	4.78
29	B₂	614	588	0.25
30	B₂	240	230	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.794
C2	0.000	-0.099
C3	1.206	-0.776
C4	-1.206	-0.776
C5	1.198	-2.162
C6	-1.198	-2.162
C7	0.000	-2.856
H8	2.136	-0.228
H9	-2.136	-0.228
H10	2.137	-2.697
H11	-2.137	-2.697
H12	0.000	-3.937

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.8931	2.8389	2.8389	4.1328	4.1328	4.6500	2.9410	2.9410	4.9733	4.9733	5.7306
C2	1.8931		1.3831	1.3831	2.3849	2.3849	2.7569	2.1399	2.1399	3.3637	3.3637	3.8374
C3	2.8389	1.3831		2.4125	1.3855	2.7748	2.4046	1.0794	3.3869	2.1344	3.8558	3.3830
C4	2.8389	1.3831	2.4125		2.7748	1.3855	2.4046	3.3869	1.0794	3.8558	2.1344	3.3830
C5	4.1328	2.3849	1.3855	2.7748		2.3959	1.3848	2.1493	3.8542	1.0810	3.3777	2.1416
C6	4.1328	2.3849	2.7748	1.3855	2.3959		1.3848	3.8542	2.1493	3.3777	1.0810	2.1416
C7	4.6500	2.7569	2.4046	2.4046	1.3848	1.3848		3.3869	3.3869	2.1430	2.1430	1.0805
H8	2.9410	2.1399	1.0794	3.3869	2.1493	3.8542	3.3869		4.2720	2.4691	4.9351	4.2801
H9	2.9410	2.1399	3.3869	1.0794	3.8542	2.1493	3.3869	4.2720		4.9351	2.4691	4.2801
H10	4.9733	3.3637	2.1344	3.8558	1.0810	3.3777	2.1430	2.4691	4.9351		4.2741	2.4707
H11	4.9733	3.3637	3.8558	2.1344	3.3777	1.0810	2.1430	4.9351	2.4691	4.2741		2.4707
H12	5.7306	3.8374	3.3830	3.3830	2.1416	2.1416	1.0805	4.2801	4.2801	2.4707	2.4707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.295	Br1	C2	C4	119.295
C2	C3	C5	118.952	C2	C3	H8	120.177
C2	C4	C6	118.952	C2	C4	H9	120.177
C3	C2	C4	121.410	C3	C5	C7	120.452
C3	C5	H10	119.343	C4	C6	C7	120.452
C4	C6	H11	119.343	C5	C3	H8	120.871
C5	C7	C6	119.782	C5	C7	H12	120.109
C6	C4	H9	120.871	C6	C7	H12	120.109
C7	C5	H10	120.205	C7	C6	H11	120.205

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: B1B95/cc-pVTZ

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	-0.079
2	C	0.024
3	C	-0.135
4	C	-0.135
5	C	-0.113
6	C	-0.113
7	C	-0.129
8	H	0.144
9	H	0.144
10	H	0.131
11	H	0.131
12	H	0.132

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: B1B95/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)