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	hartrees
Energy at 0K	-2805.860158
Energy at 298.15K	-2805.868144
HF Energy	-2805.860158
Nuclear repulsion energy	431.252832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3200	3098	2.15
2	A₁	3186	3085	15.93
3	A₁	3163	3063	0.08
4	A₁	1615	1564	25.05
5	A₁	1507	1459	38.06
6	A₁	1198	1160	0.00
7	A₁	1083	1049	22.98
8	A₁	1038	1005	23.30
9	A₁	1013	981	10.46
10	A₁	673	652	20.95
11	A₁	315	305	2.09
12	A₂	984	953	0.00
13	A₂	849	822	0.00
14	A₂	410	397	0.00
15	B₁	1005	973	0.08
16	B₁	926	897	1.83
17	B₁	754	730	55.50
18	B₁	703	681	17.45
19	B₁	467	452	7.52
20	B₁	166	161	0.33
21	B₂	3198	3096	7.67
22	B₂	3173	3072	10.55
23	B₂	1623	1571	2.20
24	B₂	1476	1429	7.20
25	B₂	1346	1303	1.42
26	B₂	1329	1287	0.02
27	B₂	1180	1143	0.07
28	B₂	1094	1059	4.24
29	B₂	615	596	0.26
30	B₂	241	234	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.804
C2	0.000	-0.102
C3	1.213	-0.781
C4	-1.213	-0.781
C5	1.204	-2.174
C6	-1.204	-2.174
C7	0.000	-2.872
H8	2.146	-0.233
H9	-2.146	-0.233
H10	2.146	-2.710
H11	-2.146	-2.710
H12	0.000	-3.956

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9066	2.8562	2.8562	4.1567	4.1567	4.6767	2.9588	2.9588	4.9988	4.9988	5.7600
C2	1.9066		1.3902	1.3902	2.3964	2.3964	2.7701	2.1496	2.1496	3.3775	3.3775	3.8534
C3	2.8562	1.3902		2.4258	1.3925	2.7896	2.4171	1.0820	3.4030	2.1426	3.8732	3.3979
C4	2.8562	1.3902	2.4258		2.7896	1.3925	2.4171	3.4030	1.0820	3.8732	2.1426	3.3979
C5	4.1567	2.3964	1.3925	2.7896		2.4086	1.3921	2.1572	3.8716	1.0836	3.3928	2.1504
C6	4.1567	2.3964	2.7896	1.3925	2.4086		1.3921	3.8716	2.1572	3.3928	1.0836	2.1504
C7	4.6767	2.7701	2.4171	2.4171	1.3921	1.3921		3.4014	3.4014	2.1519	2.1519	1.0833
H8	2.9588	2.1496	1.0820	3.4030	2.1572	3.8716	3.4014		4.2912	2.4774	4.9552	4.2967
H9	2.9588	2.1496	3.4030	1.0820	3.8716	2.1572	3.4014	4.2912		4.9552	2.4774	4.2967
H10	4.9988	3.3775	2.1426	3.8732	1.0836	3.3928	2.1519	2.4774	4.9552		4.2916	2.4809
H11	4.9988	3.3775	3.8732	2.1426	3.3928	1.0836	2.1519	4.9552	2.4774	4.2916		2.4809
H12	5.7600	3.8534	3.3979	3.3979	2.1504	2.1504	1.0833	4.2967	4.2967	2.4809	2.4809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.252	Br1	C2	C4	119.252
C2	C3	C5	118.898	C2	C3	H8	120.286
C2	C4	C6	118.898	C2	C4	H9	120.286
C3	C2	C4	121.496	C3	C5	C7	120.461
C3	C5	H10	119.317	C4	C6	C7	120.461
C4	C6	H11	119.317	C5	C3	H8	120.816
C5	C7	C6	119.787	C5	C7	H12	120.107
C6	C4	H9	120.816	C6	C7	H12	120.107
C7	C5	H10	120.222	C7	C6	H11	120.222

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: TPSSh/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	-0.088
2	C	0.001
3	C	-0.083
4	C	-0.083
5	C	-0.074
6	C	-0.074
7	C	-0.092
8	H	0.104
9	H	0.104
10	H	0.096
11	H	0.096
12	H	0.096

<r²>	343.074
(<r²>)^1/2	18.522

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)