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	hartrees
Energy at 0K	-420.699142
Energy at 298.15K	-420.706267
Nuclear repulsion energy	405.694168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3762	3616	97.70
2	A'	3236	3111	3.81
3	A'	3232	3106	5.68
4	A'	3222	3097	10.32
5	A'	3211	3087	9.34
6	A'	3199	3075	0.24
7	A'	1846	1774	308.66
8	A'	1683	1618	17.68
9	A'	1662	1597	4.04
10	A'	1531	1471	7.80
11	A'	1487	1429	20.73
12	A'	1404	1350	58.02
13	A'	1400	1345	104.95
14	A'	1309	1258	5.68
15	A'	1215	1168	153.13
16	A'	1170	1125	33.40
17	A'	1168	1122	61.53
18	A'	1133	1090	39.94
19	A'	1086	1044	22.77
20	A'	1051	1011	10.16
21	A'	1015	976	1.04
22	A'	781	751	13.65
23	A'	634	609	52.69
24	A'	620	596	0.13
25	A'	499	480	5.47
26	A'	376	361	6.13
27	A'	206	198	1.22
28	A"	1022	983	0.00
29	A"	1003	964	0.05
30	A"	966	929	0.54
31	A"	870	836	0.06
32	A"	833	801	0.70
33	A"	733	704	111.61
34	A"	709	681	7.59
35	A"	610	586	57.49
36	A"	434	417	8.22
37	A"	413	397	0.38
38	A"	159	152	0.78
39	A"	78	75	1.00

Atom	x (Å)	y (Å)
C1	0.000	0.221
C2	1.268	-0.365
C3	1.393	-1.748
C4	0.253	-2.549
C5	-1.013	-1.966
C6	-1.143	-0.583
C7	-0.076	1.702
O8	0.881	2.440
O9	-1.341	2.166
H10	2.139	0.290
H11	2.383	-2.205
H12	0.351	-3.635
H13	-1.903	-2.596
H14	-2.127	-0.118
H15	-1.257	3.134

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3966	2.4117	2.7815	2.4105	1.3969	1.4827	2.3881	2.3631	2.1401	3.4004	3.8721	3.3992	2.1539	3.1724
C2	1.3966		1.3884	2.4085	2.7867	2.4203	2.4650	2.8317	3.6353	1.0896	2.1515	3.3963	3.8770	3.4037	4.3144
C3	2.4117	1.3884		1.3939	2.4159	2.7907	3.7491	4.2192	4.7747	2.1693	1.0901	2.1561	3.4037	3.8790	5.5543
C4	2.7815	2.4085	1.3939		1.3933	2.4113	4.2634	5.0289	4.9777	3.4081	2.1576	1.0906	2.1564	3.4018	5.8799
C5	2.4105	2.7867	2.4159	1.3933		1.3899	3.7858	4.7967	4.1459	3.8759	3.4039	2.1554	1.0902	2.1580	5.1060
C6	1.3969	2.4203	2.7907	2.4113	1.3899		2.5210	3.6381	2.7561	3.3956	3.8809	3.3986	2.1519	1.0883	3.7180
C7	1.4827	2.4650	3.7491	4.2634	3.7858	2.5210		1.2093	1.3481	2.6268	4.6159	5.3539	4.6696	2.7421	1.8562
O8	2.3881	2.8317	4.2192	5.0289	4.7967	3.6381	1.2093		2.2397	2.4916	4.8819	6.0987	5.7546	3.9494	2.2480
O9	2.3631	3.6353	4.7747	4.9777	4.1459	2.7561	1.3481	2.2397		3.9543	5.7427	6.0435	4.7950	2.4160	0.9710
H10	2.1401	1.0896	2.1693	3.4081	3.8759	3.3956	2.6268	2.4916	3.9543		2.5063	4.3126	4.9661	4.2855	4.4297
H11	3.4004	2.1515	1.0901	2.1576	3.4039	3.8809	4.6159	4.8819	5.7427	2.5063		2.4845	4.3037	4.9691	6.4613
H12	3.8721	3.3963	2.1561	1.0906	2.1554	3.3986	5.3539	6.0987	6.0435	4.3126	2.4845		2.4826	4.3024	6.9573
H13	3.3992	3.8770	3.4037	2.1564	1.0902	2.1519	4.6696	5.7546	4.7950	4.9661	4.3037	2.4826		2.4873	5.7656
H14	2.1539	3.4037	3.8790	3.4018	2.1580	1.0883	2.7421	3.9494	2.4160	4.2855	4.9691	4.3024	2.4873		3.3664
H15	3.1724	4.3144	5.5543	5.8799	5.1060	3.7180	1.8562	2.2480	0.9710	4.4297	6.4613	6.9573	5.7656	3.3664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.984	C1	C2	H10	118.292
C1	C6	C5	119.751	C1	C6	H14	119.637
C1	C7	O8	124.719	C1	C7	O9	113.101
C2	C1	C6	120.085	C2	C1	C7	117.737
C2	C3	C4	119.916	C2	C3	H11	119.986
C3	C2	H10	121.724	C3	C4	C5	120.181
C3	C4	H12	119.916	C4	C3	H11	120.098
C4	C5	C6	120.083	C4	C5	H13	120.033
C5	C4	H12	119.903	C5	C6	H14	120.612
C6	C1	C7	122.178	C6	C5	H13	119.884
C7	O9	H15	105.172	O8	C7	O9	122.180

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

using model chemistry: B1B95/cc-pVDZ

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	-0.127
2	C	0.063
3	C	0.022
4	C	0.027
5	C	0.019
6	C	0.050
7	C	0.224
8	O	-0.245
9	O	-0.172
10	H	-0.001
11	H	-0.003
12	H	-0.005
13	H	-0.004
14	H	-0.005
15	H	0.157

	x	y	z	Total
	-1.221	-1.321	0.000	1.798
CHELPG
AIM
ESP

	x	y	z
x	12.889	-0.262	0.000
y	-0.262	15.966	0.000
z	0.000	0.000	4.567

<r²>	327.762
(<r²>)^1/2	18.104

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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