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	hartrees
Energy at 0K	-2802.659721
Energy at 298.15K	-2802.668101
HF Energy	-2802.659721
Nuclear repulsion energy	433.792002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3361	3040	2.35
2	A₁	3346	3027	16.26
3	A₁	3321	3004	0.02
4	A₁	1760	1592	25.49
5	A₁	1634	1478	39.13
6	A₁	1287	1164	0.05
7	A₁	1168	1057	25.53
8	A₁	1108	1002	24.70
9	A₁	1083	980	3.57
10	A₁	729	659	19.98
11	A₁	341	309	1.63
12	A₂	1107	1001	0.00
13	A₂	945	855	0.00
14	A₂	453	410	0.00
15	B₁	1126	1018	0.03
16	B₁	1035	936	1.98
17	B₁	833	753	70.38
18	B₁	762	689	21.06
19	B₁	515	466	8.84
20	B₁	186	168	0.45
21	B₂	3359	3038	7.50
22	B₂	3332	3014	10.38
23	B₂	1758	1590	1.78
24	B₂	1591	1439	9.75
25	B₂	1452	1314	1.54
26	B₂	1314	1188	0.62
27	B₂	1186	1073	2.69
28	B₂	1159	1048	0.43
29	B₂	671	607	0.14
30	B₂	270	244	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.795
C2	0.000	-0.103
C3	1.202	-0.779
C4	-1.202	-0.779
C5	1.195	-2.162
C6	-1.195	-2.162
C7	0.000	-2.855
H8	2.127	-0.239
H9	-2.127	-0.239
H10	2.127	-2.693
H11	-2.127	-2.693
H12	0.000	-3.928

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.8979	2.8411	2.8411	4.1333	4.1333	4.6499	2.9429	2.9429	4.9670	4.9670	5.7227
C2	1.8979		1.3794	1.3794	2.3806	2.3806	2.7520	2.1314	2.1314	3.3520	3.3520	3.8247
C3	2.8411	1.3794		2.4046	1.3825	2.7677	2.3988	1.0712	3.3730	2.1260	3.8406	3.3702
C4	2.8411	1.3794	2.4046		2.7677	1.3825	2.3988	3.3730	1.0712	3.8406	2.1260	3.3702
C5	4.1333	2.3806	1.3825	2.7677		2.3908	1.3819	2.1368	3.8389	1.0730	3.3649	2.1325
C6	4.1333	2.3806	2.7677	1.3825	2.3908		1.3819	3.8389	2.1368	3.3649	1.0730	2.1325
C7	4.6499	2.7520	2.3988	2.3988	1.3819	1.3819		3.3719	3.3719	2.1334	2.1334	1.0727
H8	2.9429	2.1314	1.0712	3.3730	2.1368	3.8389	3.3719		4.2542	2.4548	4.9118	4.2583
H9	2.9429	2.1314	3.3730	1.0712	3.8389	2.1368	3.3719	4.2542		4.9118	2.4548	4.2583
H10	4.9670	3.3520	2.1260	3.8406	1.0730	3.3649	2.1334	2.4548	4.9118		4.2545	2.4594
H11	4.9670	3.3520	3.8406	2.1260	3.3649	1.0730	2.1334	4.9118	2.4548	4.2545		2.4594
H12	5.7227	3.8247	3.3702	3.3702	2.1325	2.1325	1.0727	4.2583	4.2583	2.4594	2.4594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.355	Br1	C2	C4	119.355
C2	C3	C5	119.068	C2	C3	H8	120.341
C2	C4	C6	119.068	C2	C4	H9	120.341
C3	C2	C4	121.290	C3	C5	C7	120.400
C3	C5	H10	119.424	C4	C6	C7	120.400
C4	C6	H11	119.424	C5	C3	H8	120.591
C5	C7	C6	119.775	C5	C7	H12	120.112
C6	C4	H9	120.591	C6	C7	H12	120.112
C7	C5	H10	120.176	C7	C6	H11	120.176

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: HF/daug-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	-0.125
2	C	1.375
3	C	-0.786
4	C	-0.786
5	C	-0.804
6	C	-0.804
7	C	-0.339
8	H	0.329
9	H	0.329
10	H	0.481
11	H	0.481
12	H	0.648

<r²>	340.284
(<r²>)^1/2	18.447

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)