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	hartrees
Energy at 0K	-2800.951384
Energy at 298.15K
HF Energy	-2800.018709
Nuclear repulsion energy	430.477915

Atom	y (Å)	z (Å)
Br1	0.000	1.810
C2	0.000	-0.103
C3	1.216	-0.785
C4	-1.216	-0.785
C5	1.208	-2.181
C6	-1.208	-2.181
C7	0.000	-2.880
H8	2.145	-0.236
H9	-2.145	-0.236
H10	2.146	-2.716
H11	-2.146	-2.716
H12	0.000	-3.961

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9127	2.8653	2.8653	4.1693	4.1693	4.6903	2.9644	2.9644	5.0093	5.0093	5.7708
C2	1.9127		1.3939	1.3939	2.4034	2.4034	2.7776	2.1493	2.1493	3.3819	3.3819	3.8581
C3	2.8653	1.3939		2.4313	1.3959	2.7967	2.4227	1.0794	3.4053	2.1441	3.8774	3.4008
C4	2.8653	1.3939	2.4313		2.7967	1.3959	2.4227	3.4053	1.0794	3.8774	2.1441	3.4008
C5	4.1693	2.4034	1.3959	2.7967		2.4156	1.3959	2.1587	3.8760	1.0807	3.3967	2.1513
C6	4.1693	2.4034	2.7967	1.3959	2.4156		1.3959	3.8760	2.1587	3.3967	1.0807	2.1513
C7	4.6903	2.7776	2.4227	2.4227	1.3959	1.3959		3.4050	3.4050	2.1527	2.1527	1.0805
H8	2.9644	2.1493	1.0794	3.4053	2.1587	3.8760	3.4050		4.2904	2.4802	4.9567	4.2984
H9	2.9644	2.1493	3.4053	1.0794	3.8760	2.1587	3.4050	4.2904		4.9567	2.4802	4.2984
H10	5.0093	3.3819	2.1441	3.8774	1.0807	3.3967	2.1527	2.4802	4.9567		4.2928	2.4811
H11	5.0093	3.3819	3.8774	2.1441	3.3967	1.0807	2.1527	4.9567	2.4802	4.2928		2.4811
H12	5.7708	3.8581	3.4008	3.4008	2.1513	2.1513	1.0805	4.2984	4.2984	2.4811	2.4811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.292	Br1	C2	C4	119.292
C2	C3	C5	118.970	C2	C3	H8	120.157
C2	C4	C6	118.970	C2	C4	H9	120.157
C3	C2	C4	121.416	C3	C5	C7	120.408
C3	C5	H10	119.392	C4	C6	C7	120.408
C4	C6	H11	119.392	C5	C3	H8	120.874
C5	C7	C6	119.828	C5	C7	H12	120.086
C6	C4	H9	120.874	C6	C7	H12	120.086
C7	C5	H10	120.200	C7	C6	H11	120.200

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)