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	hartrees
Energy at 0K	-2802.617813
Energy at 298.15K	-2802.626208
HF Energy	-2802.617813
Nuclear repulsion energy	433.903370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3363	3048	2.39
2	A₁	3348	3034	17.47
3	A₁	3323	3012	0.02
4	A₁	1762	1597	24.33
5	A₁	1636	1483	40.66
6	A₁	1288	1168	0.07
7	A₁	1169	1060	25.11
8	A₁	1109	1005	23.62
9	A₁	1084	982	4.06
10	A₁	730	662	20.14
11	A₁	342	310	1.60
12	A₂	1105	1002	0.00
13	A₂	947	858	0.00
14	A₂	454	411	0.00
15	B₁	1120	1015	0.06
16	B₁	1037	940	2.47
17	B₁	834	756	71.36
18	B₁	762	690	21.12
19	B₁	516	468	8.67
20	B₁	187	169	0.44
21	B₂	3361	3046	8.29
22	B₂	3334	3022	10.84
23	B₂	1761	1596	2.19
24	B₂	1593	1444	10.33
25	B₂	1454	1318	1.48
26	B₂	1315	1192	0.54
27	B₂	1187	1076	2.47
28	B₂	1160	1052	0.51
29	B₂	672	609	0.19
30	B₂	270	245	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.791
C2	0.000	-0.103
C3	1.200	-0.777
C4	-1.200	-0.777
C5	1.193	-2.157
C6	-1.193	-2.157
C7	0.000	-2.848
H8	2.122	-0.235
H9	-2.122	-0.235
H10	2.123	-2.689
H11	-2.123	-2.689
H12	0.000	-3.919

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.8938	2.8344	2.8344	4.1236	4.1236	4.6387	2.9340	2.9340	4.9570	4.9570	5.7101
C2	1.8938		1.3762	1.3762	2.3748	2.3748	2.7450	2.1261	2.1261	3.3455	3.3455	3.8163
C3	2.8344	1.3762		2.3997	1.3795	2.7617	2.3933	1.0696	3.3657	2.1227	3.8334	3.3635
C4	2.8344	1.3762	2.3997		2.7617	1.3795	2.3933	3.3657	1.0696	3.8334	2.1227	3.3635
C5	4.1236	2.3748	1.3795	2.7617		2.3853	1.3785	2.1342	3.8312	1.0718	3.3581	2.1283
C6	4.1236	2.3748	2.7617	1.3795	2.3853		1.3785	3.8312	2.1342	3.3581	1.0718	2.1283
C7	4.6387	2.7450	2.3933	2.3933	1.3785	1.3785		3.3658	3.3658	2.1290	2.1290	1.0714
H8	2.9340	2.1261	1.0696	3.3657	2.1342	3.8312	3.3658		4.2440	2.4532	4.9030	4.2514
H9	2.9340	2.1261	3.3657	1.0696	3.8312	2.1342	3.3658	4.2440		4.9030	2.4532	4.2514
H10	4.9570	3.3455	2.1227	3.8334	1.0718	3.3581	2.1290	2.4532	4.9030		4.2461	2.4540
H11	4.9570	3.3455	3.8334	2.1227	3.3581	1.0718	2.1290	4.9030	2.4532	4.2461		2.4540
H12	5.7101	3.8163	3.3635	3.3635	2.1283	2.1283	1.0714	4.2514	4.2514	2.4540	2.4540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.329	Br1	C2	C4	119.329
C2	C3	C5	119.030	C2	C3	H8	120.237
C2	C4	C6	119.030	C2	C4	H9	120.237
C3	C2	C4	121.341	C3	C5	C7	120.400
C3	C5	H10	119.458	C4	C6	C7	120.400
C4	C6	H11	119.458	C5	C3	H8	120.733
C5	C7	C6	119.799	C5	C7	H12	120.101
C6	C4	H9	120.733	C6	C7	H12	120.101
C7	C5	H10	120.142	C7	C6	H11	120.142

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: HF/Def2TZVPP

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	-0.098
2	C	-0.018
3	C	-0.042
4	C	-0.042
5	C	-0.118
6	C	-0.118
7	C	-0.070
8	H	0.106
9	H	0.106
10	H	0.099
11	H	0.099
12	H	0.098

<r²>	340.028
(<r²>)^1/2	18.440

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)