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	hartrees
Energy at 0K	-420.714716
Energy at 298.15K	-420.721666
HF Energy	-420.714716
Nuclear repulsion energy	404.109386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3681	3630	64.35
2	A'	3164	3119	4.51
3	A'	3156	3112	7.31
4	A'	3141	3097	21.43
5	A'	3131	3087	15.13
6	A'	3118	3074	0.50
7	A'	1738	1714	299.49
8	A'	1607	1584	16.86
9	A'	1586	1564	5.03
10	A'	1495	1474	0.95
11	A'	1454	1434	13.64
12	A'	1347	1328	4.54
13	A'	1337	1319	87.27
14	A'	1320	1301	5.23
15	A'	1188	1171	35.57
16	A'	1167	1150	60.19
17	A'	1164	1147	100.25
18	A'	1091	1076	12.83
19	A'	1062	1047	155.19
20	A'	1028	1014	29.33
21	A'	1004	990	0.68
22	A'	758	748	5.71
23	A'	624	615	41.27
24	A'	621	612	2.53
25	A'	486	479	6.19
26	A'	378	373	4.44
27	A'	216	212	1.40
28	A"	987	973	0.07
29	A"	969	955	0.09
30	A"	935	922	1.19
31	A"	840	829	0.05
32	A"	801	790	0.14
33	A"	708	698	97.57
34	A"	689	679	21.74
35	A"	585	577	53.41
36	A"	423	417	8.50
37	A"	400	395	0.52
38	A"	148	146	0.65
39	A"	54	53	0.98

Atom	x (Å)	y (Å)
C1	0.000	0.223
C2	1.279	-0.351
C3	1.424	-1.734
C4	0.293	-2.555
C5	-0.983	-1.989
C6	-1.132	-0.604
C7	-0.099	1.706
O8	0.846	2.470
O9	-1.390	2.154
H10	2.143	0.305
H11	2.416	-2.175
H12	0.407	-3.636
H13	-1.861	-2.627
H14	-2.121	-0.160
H15	-1.325	3.123

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4019	2.4204	2.7936	2.4199	1.4021	1.4869	2.4010	2.3798	2.1442	3.4041	3.8799	3.4036	2.1549	3.1887
C2	1.4019		1.3910	2.4146	2.7922	2.4247	2.4762	2.8539	3.6609	1.0846	2.1494	3.3984	3.8781	3.4052	4.3419
C3	2.4204	1.3910		1.3970	2.4198	2.7951	3.7627	4.2438	4.8002	2.1626	1.0859	2.1560	3.4040	3.8787	5.5815
C4	2.7936	2.4146	1.3970		1.3961	2.4167	4.2797	5.0554	5.0014	3.4061	2.1568	1.0863	2.1557	3.4011	5.9045
C5	2.4199	2.7922	2.4198	1.3961		1.3927	3.7993	4.8189	4.1628	3.8766	3.4040	2.1549	1.0859	2.1542	5.1232
C6	1.4021	2.4247	2.7951	2.4167	1.3927		2.5311	3.6555	2.7702	3.3989	3.8809	3.4001	2.1502	1.0836	3.7320
C7	1.4869	2.4762	3.7627	4.2797	3.7993	2.5311		1.2146	1.3672	2.6433	4.6250	5.3660	4.6780	2.7515	1.8738
O8	2.4010	2.8539	4.2438	5.0554	4.8189	3.6555	1.2146		2.2587	2.5233	4.9030	6.1212	5.7711	3.9643	2.2674
O9	2.3798	3.6609	4.8002	5.0014	4.1628	2.7702	1.3672	2.2587		3.9877	5.7648	6.0624	4.8041	2.4263	0.9711
H10	2.1442	1.0846	2.1626	3.4061	3.8766	3.3989	2.6433	2.5233	3.9877		2.4951	4.3060	4.9625	4.2886	4.4684
H11	3.4041	2.1494	1.0859	2.1568	3.4040	3.8809	4.6250	4.9030	5.7648	2.4951		2.4842	4.3013	4.9646	6.4860
H12	3.8799	3.3984	2.1560	1.0863	2.1549	3.4001	5.3660	6.1212	6.0624	4.3060	2.4842		2.4823	4.2979	6.9771
H13	3.4036	3.8781	3.4040	2.1557	1.0859	2.1502	4.6780	5.7711	4.8041	4.9625	4.3013	2.4823		2.4809	5.7749
H14	2.1549	3.4052	3.8787	3.4011	2.1542	1.0836	2.7515	3.9643	2.4263	4.2886	4.9646	4.2979	2.4809		3.3777
H15	3.1887	4.3419	5.5815	5.9045	5.1232	3.7320	1.8738	2.2674	0.9711	4.4684	6.4860	6.9771	5.7749	3.3777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.139	C1	C2	H10	118.600
C1	C6	C5	119.923	C1	C6	H14	119.718
C1	C7	O8	125.064	C1	C7	O9	113.390
C2	C1	C6	119.705	C2	C1	C7	117.908
C2	C3	C4	120.009	C2	C3	H11	119.924
C3	C2	H10	121.261	C3	C4	C5	120.066
C3	C4	H12	119.992	C4	C3	H11	120.067
C4	C5	C6	120.157	C4	C5	H13	120.013
C5	C4	H12	119.941	C5	C6	H14	120.359
C6	C1	C7	122.387	C6	C5	H13	119.830
C7	O9	H15	105.466	O8	C7	O9	121.546

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

using model chemistry: B97D3/cc-pVTZ

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	-0.021
2	C	-0.083
3	C	-0.095
4	C	-0.084
5	C	-0.092
6	C	-0.101
7	C	0.293
8	O	-0.309
9	O	-0.241
10	H	0.114
11	H	0.101
12	H	0.102
13	H	0.099
14	H	0.110
15	H	0.207

	x	y	z	Total
	-1.166	-1.610	0.000	1.988
CHELPG
AIM
ESP

	x	y	z
x	13.937	-0.407	0.000
y	-0.407	17.670	0.000
z	0.000	0.000	6.227

<r²>	330.742
(<r²>)^1/2	18.186

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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