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	hartrees
Energy at 0K	-2805.714340
Energy at 298.15K	-2805.722345
Nuclear repulsion energy	430.305505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3227	3114	2.30
2	A₁	3215	3102	10.58
3	A₁	3192	3080	0.08
4	A₁	1643	1585	25.25
5	A₁	1500	1448	40.44
6	A₁	1187	1145	0.06
7	A₁	1094	1055	22.89
8	A₁	1048	1011	12.78
9	A₁	1005	970	15.63
10	A₁	680	657	19.33
11	A₁	321	310	2.05
12	A₂	983	948	0.00
13	A₂	846	816	0.00
14	A₂	412	398	0.00
15	B₁	1006	971	0.04
16	B₁	921	889	1.34
17	B₁	751	725	45.53
18	B₁	703	678	17.61
19	B₁	470	453	7.58
20	B₁	169	163	0.36
21	B₂	3225	3112	4.55
22	B₂	3201	3089	7.89
23	B₂	1647	1590	1.99
24	B₂	1470	1419	7.39
25	B₂	1371	1323	0.33
26	B₂	1313	1267	0.55
27	B₂	1170	1129	0.07
28	B₂	1095	1057	5.92
29	B₂	619	597	0.32
30	B₂	251	242	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.805
C2	0.000	-0.098
C3	1.216	-0.781
C4	-1.216	-0.781
C5	1.207	-2.176
C6	-1.207	-2.176
C7	0.000	-2.877
H8	2.156	-0.228
H9	-2.156	-0.228
H10	2.156	-2.717
H11	-2.156	-2.717
H12	0.000	-3.968

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9034	2.8576	2.8576	4.1606	4.1606	4.6819	2.9635	2.9635	5.0101	5.0101	5.7738
C2	1.9034		1.3946	1.3946	2.4034	2.4034	2.7785	2.1602	2.1602	3.3924	3.3924	3.8704
C3	2.8576	1.3946		2.4324	1.3958	2.7965	2.4233	1.0907	3.4176	2.1526	3.8889	3.4121
C4	2.8576	1.3946	2.4324		2.7965	1.3958	2.4233	3.4176	1.0907	3.8889	2.1526	3.4121
C5	4.1606	2.4034	1.3958	2.7965		2.4141	1.3955	2.1676	3.8872	1.0924	3.4065	2.1608
C6	4.1606	2.4034	2.7965	1.3958	2.4141		1.3955	3.8872	2.1676	3.4065	1.0924	2.1608
C7	4.6819	2.7785	2.4233	2.4233	1.3955	1.3955		3.4157	3.4157	2.1621	2.1621	1.0919
H8	2.9635	2.1602	1.0907	3.4176	2.1676	3.8872	3.4157		4.3126	2.4895	4.9795	4.3179
H9	2.9635	2.1602	3.4176	1.0907	3.8872	2.1676	3.4157	4.3126		4.9795	2.4895	4.3179
H10	5.0101	3.3924	2.1526	3.8889	1.0924	3.4065	2.1621	2.4895	4.9795		4.3124	2.4931
H11	5.0101	3.3924	3.8889	2.1526	3.4065	1.0924	2.1621	4.9795	2.4895	4.3124		2.4931
H12	5.7738	3.8704	3.4121	3.4121	2.1608	2.1608	1.0919	4.3179	4.3179	2.4931	2.4931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.297	Br1	C2	C4	119.297
C2	C3	C5	118.922	C2	C3	H8	120.240
C2	C4	C6	118.922	C2	C4	H9	120.240
C3	C2	C4	121.405	C3	C5	C7	120.494
C3	C5	H10	119.295	C4	C6	C7	120.494
C4	C6	H11	119.295	C5	C3	H8	120.838
C5	C7	C6	119.762	C5	C7	H12	120.119
C6	C4	H9	120.838	C6	C7	H12	120.119
C7	C5	H10	120.211	C7	C6	H11	120.211

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: B3PW91/cc-pVDZ

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	-0.046
2	C	-0.194
3	C	0.086
4	C	0.086
5	C	-0.001
6	C	-0.001
7	C	0.004
8	H	0.014
9	H	0.014
10	H	0.014
11	H	0.014
12	H	0.009

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)