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	hartrees
Energy at 0K	-420.763623
Energy at 298.15K	-420.770717
Nuclear repulsion energy	400.353974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3665	3523	61.88
2	A'	3251	3125	5.65
3	A'	3238	3113	14.68
4	A'	3225	3100	17.83
5	A'	3212	3087	14.23
6	A'	3198	3074	0.60
7	A'	1694	1629	312.67
8	A'	1653	1589	15.90
9	A'	1628	1565	22.23
10	A'	1522	1463	7.90
11	A'	1480	1423	19.07
12	A'	1387	1333	5.82
13	A'	1362	1309	1.62
14	A'	1359	1306	119.39
15	A'	1221	1174	2.59
16	A'	1207	1160	0.28
17	A'	1182	1136	124.67
18	A'	1114	1070	8.36
19	A'	1061	1020	124.46
20	A'	1038	998	143.41
21	A'	1016	977	1.45
22	A'	765	735	1.21
23	A'	634	610	0.44
24	A'	614	590	49.47
25	A'	494	475	7.49
26	A'	379	364	9.33
27	A'	212	204	1.25
28	A"	1055	1014	0.36
29	A"	1041	1001	0.01
30	A"	999	960	5.28
31	A"	900	865	0.01
32	A"	830	798	16.75
33	A"	731	703	156.87
34	A"	710	682	21.45
35	A"	596	573	115.64
36	A"	442	424	14.90
37	A"	421	404	0.46
38	A"	163	157	1.06
39	A"	73	70	1.00

Atom	x (Å)	y (Å)
C1	0.000	0.224
C2	1.313	-0.298
C3	1.512	-1.688
C4	0.403	-2.559
C5	-0.907	-2.038
C6	-1.112	-0.648
C7	-0.169	1.699
O8	0.750	2.538
O9	-1.504	2.093
H10	2.153	0.391
H11	2.521	-2.092
H12	0.558	-3.635
H13	-1.760	-2.711
H14	-2.113	-0.231
H15	-1.568	3.075

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4133	2.4382	2.8123	2.4368	1.4128	1.4841	2.4327	2.3992	2.1590	3.4239	3.8998	3.4223	2.1618	3.2531
C2	1.4133		1.4042	2.4371	2.8201	2.4500	2.4870	2.8922	3.6957	1.0863	2.1628	3.4214	3.9070	3.4272	4.4358
C3	2.4382	1.4042		1.4103	2.4441	2.8230	3.7813	4.2950	4.8374	2.1759	1.0868	2.1683	3.4284	3.9076	5.6720
C4	2.8123	2.4371	1.4103		1.4097	2.4389	4.2960	5.1093	5.0280	3.4301	2.1691	1.0875	2.1682	3.4281	5.9684
C5	2.4368	2.8201	2.4441	1.4097		1.4051	3.8084	4.8667	4.1738	3.9062	3.4284	2.1677	1.0869	2.1726	5.1548
C6	1.4128	2.4500	2.8230	2.4389	1.4051		2.5285	3.6900	2.7687	3.4256	3.9098	3.4229	2.1628	1.0848	3.7500
C7	1.4841	2.4870	3.7813	4.2960	3.8084	2.5285		1.2448	1.3924	2.6644	4.6486	5.3834	4.6878	2.7393	1.9620
O8	2.4327	2.8922	4.2950	5.1093	4.8667	3.6900	1.2448		2.2978	2.5648	4.9580	6.1768	5.8185	3.9834	2.3787
O9	2.3992	3.6957	4.8374	5.0280	4.1738	2.7687	1.3924	2.2978		4.0336	5.8073	6.0886	4.8109	2.4025	0.9835
H10	2.1590	1.0863	2.1759	3.4301	3.9062	3.4256	2.6644	2.5648	4.0336		2.5108	4.3308	4.9931	4.3110	4.5870
H11	3.4239	2.1628	1.0868	2.1691	3.4284	3.9098	4.6486	4.9580	5.8073	2.5108		2.4970	4.3257	4.9945	6.5892
H12	3.8998	3.4214	2.1683	1.0875	2.1677	3.4229	5.3834	6.1768	6.0886	4.3308	2.4970		2.4957	4.3275	7.0388
H13	3.4223	3.9070	3.4284	2.1682	1.0869	2.1628	4.6878	5.8185	4.8109	4.9931	4.3257	2.4957		2.5050	5.7888
H14	2.1618	3.4272	3.9076	3.4281	2.1726	1.0848	2.7393	3.9834	2.4025	4.3110	4.9945	4.3275	2.5050		3.3503
H15	3.2531	4.4358	5.6720	5.9684	5.1548	3.7500	1.9620	2.3787	0.9835	4.5870	6.5892	7.0388	5.7888	3.3503

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.851	C1	C2	H10	118.896
C1	C6	C5	119.709	C1	C6	H14	119.315
C1	C7	O8	125.887	C1	C7	O9	112.997
C2	C1	C6	120.202	C2	C1	C7	118.238
C2	C3	C4	119.975	C2	C3	H11	119.976
C3	C2	H10	121.253	C3	C4	C5	120.161
C3	C4	H12	119.922	C4	C3	H11	120.049
C4	C5	C6	120.101	C4	C5	H13	120.012
C5	C4	H12	119.916	C5	C6	H14	120.976
C6	C1	C7	121.561	C6	C5	H13	119.887
C7	O9	H15	110.145	O8	C7	O9	121.116

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

using model chemistry: B3LYP/SDD

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	C	0.245
2	C	-0.336
3	C	-0.203
4	C	-0.208
5	C	-0.204
6	C	-0.316
7	C	0.170
8	O	-0.283
9	O	-0.475
10	H	0.267
11	H	0.228
12	H	0.226
13	H	0.226
14	H	0.271
15	H	0.392

	x	y	z	Total
	-1.114	-1.993	0.000	2.284
CHELPG
AIM
ESP

	x	y	z
x	12.662	-0.356	0.000
y	-0.356	16.087	0.000
z	0.000	0.000	4.644

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/SDD

States and conformations

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