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	hartrees
Energy at 0K	-2792.293213
Energy at 298.15K	-2792.301466
Nuclear repulsion energy	430.182659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3260	3112	2.67
2	A₁	3245	3098	7.50
3	A₁	3223	3076	0.00
4	A₁	1642	1568	31.20
5	A₁	1551	1480	42.29
6	A₁	1250	1193	0.28
7	A₁	1141	1089	28.93
8	A₁	1074	1025	18.65
9	A₁	1048	1000	0.08
10	A₁	713	681	16.94
11	A₁	335	320	1.73
12	A₂	1045	997	0.00
13	A₂	892	852	0.00
14	A₂	434	415	0.00
15	B₁	1070	1021	1.78
16	B₁	993	948	5.36
17	B₁	811	774	26.54
18	B₁	746	712	77.27
19	B₁	508	485	14.54
20	B₁	183	175	0.74
21	B₂	3256	3108	4.21
22	B₂	3232	3085	5.31
23	B₂	1643	1568	3.35
24	B₂	1508	1440	10.49
25	B₂	1395	1332	1.36
26	B₂	1346	1285	0.20
27	B₂	1236	1180	0.10
28	B₂	1121	1070	4.41
29	B₂	658	628	0.29
30	B₂	260	248	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.812
C2	0.000	-0.104
C3	1.206	-0.789
C4	-1.206	-0.789
C5	1.205	-2.182
C6	-1.205	-2.182
C7	0.000	-2.882
H8	2.135	-0.236
H9	-2.135	-0.236
H10	2.147	-2.716
H11	-2.147	-2.716
H12	0.000	-3.965

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9166	2.8671	2.8671	4.1721	4.1721	4.6942	2.9589	2.9589	5.0117	5.0117	5.7771
C2	1.9166		1.3866	1.3866	2.4019	2.4019	2.7776	2.1394	2.1394	3.3812	3.3812	3.8606
C3	2.8671	1.3866		2.4115	1.3931	2.7843	2.4154	1.0816	3.3865	2.1449	3.8675	3.3971
C4	2.8671	1.3866	2.4115		2.7843	1.3931	2.4154	3.3865	1.0816	3.8675	2.1449	3.3971
C5	4.1721	2.4019	1.3931	2.7843		2.4099	1.3934	2.1570	3.8658	1.0833	3.3947	2.1518
C6	4.1721	2.4019	2.7843	1.3931	2.4099		1.3934	3.8658	2.1570	3.3947	1.0833	2.1518
C7	4.6942	2.7776	2.4154	2.4154	1.3934	1.3934		3.4001	3.4001	2.1538	2.1538	1.0829
H8	2.9589	2.1394	1.0816	3.3865	2.1570	3.8658	3.4001		4.2707	2.4801	4.9490	4.2970
H9	2.9589	2.1394	3.3865	1.0816	3.8658	2.1570	3.4001	4.2707		4.9490	2.4801	4.2970
H10	5.0117	3.3812	2.1449	3.8675	1.0833	3.3947	2.1538	2.4801	4.9490		4.2949	2.4842
H11	5.0117	3.3812	3.8675	2.1449	3.3947	1.0833	2.1538	4.9490	2.4801	4.2949		2.4842
H12	5.7771	3.8606	3.3971	3.3971	2.1518	2.1518	1.0829	4.2970	4.2970	2.4842	2.4842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.589	Br1	C2	C4	119.589
C2	C3	C5	119.557	C2	C3	H8	119.666
C2	C4	C6	119.557	C2	C4	H9	119.666
C3	C2	C4	120.821	C3	C5	C7	120.181
C3	C5	H10	119.501	C4	C6	C7	120.181
C4	C6	H11	119.501	C5	C3	H8	120.777
C5	C7	C6	119.704	C5	C7	H12	120.148
C6	C4	H9	120.777	C6	C7	H12	120.148
C7	C5	H10	120.318	C7	C6	H11	120.318

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: mPW1PW91/3-21G

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	0.204
2	C	-0.376
3	C	-0.176
4	C	-0.176
5	C	-0.216
6	C	-0.216
7	C	-0.223
8	H	0.243
9	H	0.243
10	H	0.232
11	H	0.232
12	H	0.229

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)