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	hartrees
Energy at 0K	-419.653413
Energy at 298.15K
HF Energy	-418.350239
Nuclear repulsion energy	404.453524

Atom	x (Å)	y (Å)
C1	0.000	0.219
C2	1.285	-0.336
C3	1.440	-1.721
C4	0.315	-2.552
C5	-0.966	-1.995
C6	-1.129	-0.609
C7	-0.117	1.706
O8	0.821	2.475
O9	-1.403	2.137
H10	2.143	0.322
H11	2.432	-2.152
H12	0.437	-3.628
H13	-1.836	-2.638
H14	-2.118	-0.173
H15	-1.369	3.104

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4001	2.4165	2.7894	2.4156	1.4002	1.4909	2.4001	2.3766	2.1456	3.3973	3.8719	3.3962	2.1541	3.1933
C2	1.4001		1.3939	2.4191	2.7961	2.4298	2.4771	2.8487	3.6533	1.0812	2.1482	3.3993	3.8784	3.4072	4.3452
C3	2.4165	1.3939		1.3981	2.4210	2.7996	3.7642	4.2413	4.7931	2.1611	1.0822	2.1540	3.4018	3.8800	5.5836
C4	2.7894	2.4191	1.3981		1.3970	2.4215	4.2797	5.0522	4.9946	3.4062	2.1546	1.0825	2.1533	3.4030	5.9019
C5	2.4156	2.7961	2.4210	1.3970		1.3957	3.7964	4.8134	4.1553	3.8772	3.4018	2.1528	1.0822	2.1554	5.1151
C6	1.4002	2.4298	2.7996	2.4215	1.3957		2.5257	3.6484	2.7597	3.4021	3.8818	3.4012	2.1487	1.0805	3.7207
C7	1.4909	2.4771	3.7642	4.2797	3.7964	2.5257		1.2135	1.3565	2.6504	4.6244	5.3621	4.6710	2.7445	1.8769
O8	2.4001	2.8487	4.2413	5.0522	4.8134	3.6484	1.2135		2.2500	2.5261	4.8994	6.1145	5.7618	3.9561	2.2789
O9	2.3766	3.6533	4.7931	4.9946	4.1553	2.7597	1.3565	2.2500		3.9841	5.7545	6.0518	4.7946	2.4186	0.9676
H10	2.1456	1.0812	2.1611	3.4062	3.8772	3.4021	2.6504	2.5261	3.9841		2.4912	4.3026	4.9595	4.2899	4.4806
H11	3.3973	2.1482	1.0822	2.1546	3.4018	3.8818	4.6244	4.8994	5.7545	2.4912		2.4817	4.2963	4.9622	6.4871
H12	3.8719	3.3993	2.1540	1.0825	2.1528	3.4012	5.3621	6.1145	6.0518	4.3026	2.4817		2.4796	4.2968	6.9702
H13	3.3962	3.8784	3.4018	2.1533	1.0822	2.1487	4.6710	5.7618	4.7946	4.9595	4.2963	2.4796		2.4805	5.7610
H14	2.1541	3.4072	3.8800	3.4030	2.1554	1.0805	2.7445	3.9561	2.4186	4.2899	4.9622	4.2968	2.4805		3.3621
H15	3.1933	4.3452	5.5836	5.9019	5.1151	3.7207	1.8769	2.2789	0.9676	4.4806	6.4871	6.9702	5.7610	3.3621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.732	C1	C2	H10	119.139
C1	C6	C5	119.525	C1	C6	H14	119.985
C1	C7	O8	124.807	C1	C7	O9	113.080
C2	C1	C6	120.380	C2	C1	C7	117.888
C2	C3	C4	120.095	C2	C3	H11	119.826
C3	C2	H10	121.130	C3	C4	C5	120.027
C3	C4	H12	119.999	C4	C3	H11	120.079
C4	C5	C6	120.241	C4	C5	H13	120.041
C5	C4	H12	119.974	C5	C6	H14	120.490
C6	C1	C7	121.732	C6	C5	H13	119.717
C7	O9	H15	106.520	O8	C7	O9	122.113

All results from a given calculation for C₆H₅COOH (benzoic acid)

using model chemistry: CCD/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 C6H5COOH (benzoic acid)

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

States and conformations

All results from a given calculation for C₆H₅COOH (benzoic acid)