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	hartrees
Energy at 0K	-416.861522
Energy at 298.15K	-416.868601
HF Energy	-415.983746
Nuclear repulsion energy	401.605972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3564	3409	24.37
2	A'	3210	3070	1.26
3	A'	3189	3050	7.92
4	A'	3178	3039	12.69
5	A'	3166	3028	10.13
6	A'	3154	3017	0.18
7	A'	1813	1734	160.24
8	A'	1634	1563	3.07
9	A'	1610	1540	6.29
10	A'	1544	1477	3.43
11	A'	1505	1440	14.40
12	A'	1428	1366	67.59
13	A'	1386	1326	5.50
14	A'	1274	1218	2.12
15	A'	1241	1187	2.75
16	A'	1214	1161	151.34
17	A'	1188	1137	2.68
18	A'	1119	1071	34.28
19	A'	1079	1032	169.75
20	A'	1061	1015	8.71
21	A'	1022	977	8.21
22	A'	776	742	6.64
23	A'	656	628	0.31
24	A'	646	618	51.77
25	A'	499	477	5.19
26	A'	390	373	8.06
27	A'	220	211	0.70
28	A"	957	915	0.10
29	A"	949	908	0.02
30	A"	920	880	2.81
31	A"	860	822	0.01
32	A"	804	769	0.44
33	A"	716	685	150.60
34	A"	675	646	14.11
35	A"	575	550	108.76
36	A"	428	409	11.17
37	A"	418	400	4.55
38	A"	163	156	1.62
39	A"	83	80	0.23

Atom	x (Å)	y (Å)
C1	0.000	0.219
C2	1.302	-0.309
C3	1.487	-1.699
C4	0.371	-2.557
C5	-0.929	-2.020
C6	-1.120	-0.629
C7	-0.143	1.707
O8	0.781	2.515
O9	-1.474	2.097
H10	2.148	0.376
H11	2.494	-2.114
H12	0.514	-3.637
H13	-1.792	-2.684
H14	-2.117	-0.197
H15	-1.508	3.088

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4047	2.4273	2.8008	2.4241	1.4044	1.4947	2.4256	2.3877	2.1534	3.4154	3.8902	3.4120	2.1575	3.2413
C2	1.4047		1.4025	2.4327	2.8110	2.4421	2.4800	2.8724	3.6737	1.0890	2.1633	3.4196	3.9003	3.4204	4.4087
C3	2.4273	1.4025		1.4074	2.4372	2.8180	3.7760	4.2737	4.8149	2.1782	1.0892	2.1681	3.4239	3.9046	5.6473
C4	2.8008	2.4327	1.4074		1.4067	2.4374	4.2947	5.0890	5.0067	3.4292	2.1687	1.0894	2.1671	3.4294	5.9497
C5	2.4241	2.8110	2.4372	1.4067		1.4043	3.8089	4.8470	4.1531	3.8997	3.4245	2.1674	1.0893	2.1759	5.1407
C6	1.4044	2.4421	2.8180	2.4374	1.4043		2.5317	3.6739	2.7488	3.4183	3.9072	3.4234	2.1629	1.0868	3.7370
C7	1.4947	2.4800	3.7760	4.2947	3.8089	2.5317		1.2274	1.3878	2.6488	4.6425	5.3841	4.6909	2.7428	1.9424
O8	2.4256	2.8724	4.2737	5.0890	4.8470	3.6739	1.2274		2.2936	2.5388	4.9366	6.1583	5.8016	3.9692	2.3596
O9	2.3877	3.6737	4.8149	5.0067	4.1531	2.7488	1.3878	2.2936		4.0101	5.7866	6.0692	4.7920	2.3824	0.9914
H10	2.1534	1.0890	2.1782	3.4292	3.8997	3.4183	2.6488	2.5388	4.0101		2.5143	4.3329	4.9889	4.3030	4.5520
H11	3.4154	2.1633	1.0892	2.1687	3.4245	3.9072	4.6425	4.9366	5.7866	2.5143		2.4979	4.3241	4.9938	6.5637
H12	3.8902	3.4196	2.1681	1.0894	2.1674	3.4234	5.3841	6.1583	6.0692	4.3329	2.4979		2.4954	4.3309	7.0226
H13	3.4120	3.9003	3.4239	2.1671	1.0893	2.1629	4.6909	5.8016	4.7920	4.9889	4.3241	2.4954		2.5085	5.7793
H14	2.1575	3.4204	3.9046	3.4294	2.1759	1.0868	2.7428	3.9692	2.3824	4.3030	4.9938	4.3309	2.5085		3.3409
H15	3.2413	4.4087	5.6473	5.9497	5.1407	3.7370	1.9424	2.3596	0.9914	4.5520	6.5637	7.0226	5.7793	3.3409

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.694	C1	C2	H10	118.898
C1	C6	C5	119.329	C1	C6	H14	119.465
C1	C7	O8	125.736	C1	C7	O9	111.807
C2	C1	C6	120.775	C2	C1	C7	117.568
C2	C3	C4	119.944	C2	C3	H11	119.983
C3	C2	H10	121.408	C3	C4	C5	120.012
C3	C4	H12	120.000	C4	C3	H11	120.073
C4	C5	C6	120.246	C4	C5	H13	119.972
C5	C4	H12	119.988	C5	C6	H14	121.206
C6	C1	C7	121.657	C6	C5	H13	119.782
C7	O9	H15	108.296	O8	C7	O9	122.457

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

using model chemistry: CCD/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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All results from a given calculation for C6H5COOH (benzoic acid)

using model chemistry: CCD/3-21G*

States and conformations

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