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	hartrees
Energy at 0K	-2800.296145
Energy at 298.15K	-2800.304324
Nuclear repulsion energy	427.260836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3295	3090	6.01
2	A₁	3277	3073	17.45
3	A₁	3252	3049	0.04
4	A₁	1705	1599	24.67
5	A₁	1589	1490	33.08
6	A₁	1278	1199	0.01
7	A₁	1149	1078	17.65
8	A₁	1088	1021	26.52
9	A₁	1064	998	4.23
10	A₁	712	668	19.13
11	A₁	326	305	1.85
12	A₂	1011	948	0.00
13	A₂	902	846	0.00
14	A₂	438	411	0.00
15	B₁	983	922	0.11
16	B₁	970	910	4.36
17	B₁	793	744	75.12
18	B₁	697	654	18.15
19	B₁	498	467	10.26
20	B₁	187	176	0.44
21	B₂	3289	3084	14.86
22	B₂	3263	3060	9.90
23	B₂	1705	1599	2.28
24	B₂	1548	1452	9.37
25	B₂	1426	1337	1.03
26	B₂	1325	1242	0.58
27	B₂	1245	1168	0.02
28	B₂	1150	1079	2.62
29	B₂	665	624	0.23
30	B₂	244	229	0.01

Atom	y (Å)	z (Å)
Br1	0.000	1.827
C2	0.000	-0.114
C3	1.215	-0.797
C4	-1.215	-0.797
C5	1.212	-2.197
C6	-1.212	-2.197
C7	0.000	-2.899
H8	2.147	-0.246
H9	-2.147	-0.246
H10	2.154	-2.733
H11	-2.154	-2.733
H12	0.000	-3.983

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9409	2.8908	2.8908	4.2018	4.2018	4.7254	2.9835	2.9835	5.0427	5.0427	5.8093
C2	1.9409		1.3932	1.3932	2.4093	2.4093	2.7845	2.1505	2.1505	3.3907	3.3907	3.8684
C3	2.8908	1.3932		2.4293	1.4000	2.8015	2.4279	1.0826	3.4060	2.1522	3.8855	3.4098
C4	2.8908	1.3932	2.4293		2.8015	1.4000	2.4279	3.4060	1.0826	3.8855	2.1522	3.4098
C5	4.2018	2.4093	1.4000	2.8015		2.4238	1.4006	2.1633	3.8840	1.0840	3.4083	2.1584
C6	4.2018	2.4093	2.8015	1.4000	2.4238		1.4006	3.8840	2.1633	3.4083	1.0840	2.1584
C7	4.7254	2.7845	2.4279	2.4279	1.4006	1.4006		3.4128	3.4128	2.1603	2.1603	1.0839
H8	2.9835	2.1505	1.0826	3.4060	2.1633	3.8840	3.4128		4.2930	2.4874	4.9680	4.3097
H9	2.9835	2.1505	3.4060	1.0826	3.8840	2.1633	3.4128	4.2930		4.9680	2.4874	4.3097
H10	5.0427	3.3907	2.1522	3.8855	1.0840	3.4083	2.1603	2.4874	4.9680		4.3078	2.4902
H11	5.0427	3.3907	3.8855	2.1522	3.4083	1.0840	2.1603	4.9680	2.4874	4.3078		2.4902
H12	5.8093	3.8684	3.4098	3.4098	2.1584	2.1584	1.0839	4.3097	4.3097	2.4902	2.4902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.324	Br1	C2	C4	119.324
C2	C3	C5	119.211	C2	C3	H8	120.081
C2	C4	C6	119.211	C2	C4	H9	120.081
C3	C2	C4	121.353	C3	C5	C7	120.201
C3	C5	H10	119.544	C4	C6	C7	120.201
C4	C6	H11	119.544	C5	C3	H8	120.708
C5	C7	C6	119.824	C5	C7	H12	120.088
C6	C4	H9	120.708	C6	C7	H12	120.088
C7	C5	H10	120.255	C7	C6	H11	120.255

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: CISD/6-31G

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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All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: CISD/6-31G

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)