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	hartrees
Energy at 0K	-420.868762
Energy at 298.15K	-420.875779
HF Energy	-420.868762
Nuclear repulsion energy	403.747459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3733	3593	81.26
2	A'	3224	3103	5.35
3	A'	3219	3099	8.31
4	A'	3208	3088	17.81
5	A'	3198	3078	12.71
6	A'	3186	3067	0.41
7	A'	1776	1709	364.66
8	A'	1648	1586	18.89
9	A'	1628	1567	5.77
10	A'	1528	1471	2.54
11	A'	1485	1430	14.01
12	A'	1376	1324	7.58
13	A'	1366	1314	146.65
14	A'	1344	1294	3.05
15	A'	1209	1163	29.62
16	A'	1188	1143	3.24
17	A'	1184	1140	169.88
18	A'	1114	1072	40.73
19	A'	1092	1051	106.98
20	A'	1045	1006	18.92
21	A'	1012	974	0.84
22	A'	768	739	7.76
23	A'	621	598	49.63
24	A'	619	596	0.74
25	A'	491	473	6.43
26	A'	376	362	5.72
27	A'	207	199	1.48
28	A"	1011	973	0.03
29	A"	997	960	0.08
30	A"	957	921	1.90
31	A"	866	833	0.05
32	A"	811	780	1.71
33	A"	723	696	144.29
34	A"	694	668	3.56
35	A"	600	578	65.87
36	A"	427	411	9.18
37	A"	409	393	0.51
38	A"	156	150	0.75
39	A"	68	65	1.01

Atom	x (Å)	y (Å)
C1	0.000	0.224
C2	1.282	-0.349
C3	1.425	-1.738
C4	0.290	-2.559
C5	-0.989	-1.990
C6	-1.138	-0.600
C7	-0.100	1.713
O8	0.853	2.470
O9	-1.383	2.151
H10	2.148	0.306
H11	2.418	-2.179
H12	0.403	-3.640
H13	-1.869	-2.628
H14	-2.126	-0.153
H15	-1.357	3.122

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4040	2.4246	2.7979	2.4248	1.4047	1.4926	2.4025	2.3720	2.1494	3.4087	3.8846	3.4092	2.1591	3.2003
C2	1.4040		1.3963	2.4227	2.8024	2.4328	2.4820	2.8506	3.6539	1.0856	2.1542	3.4066	3.8885	3.4137	4.3602
C3	2.4246	1.3963		1.4013	2.4280	2.8044	3.7727	4.2458	4.7966	2.1677	1.0860	2.1598	3.4123	3.8891	5.5999
C4	2.7979	2.4227	1.4013		1.4004	2.4242	4.2898	5.0600	4.9982	3.4147	2.1611	1.0867	2.1600	3.4101	5.9151
C5	2.4248	2.8024	2.4280	1.4004		1.3980	3.8083	4.8254	4.1594	3.8878	3.4123	2.1587	1.0861	2.1606	5.1253
C6	1.4047	2.4328	2.8044	2.4242	1.3980		2.5351	3.6589	2.7616	3.4083	3.8904	3.4080	2.1553	1.0848	3.7285
C7	1.4926	2.4820	3.7727	4.2898	3.8083	2.5351		1.2172	1.3560	2.6516	4.6355	5.3764	4.6871	2.7541	1.8884
O8	2.4025	2.8506	4.2458	5.0600	4.8254	3.6589	1.2172		2.2595	2.5210	4.9049	6.1260	5.7785	3.9690	2.3049
O9	2.3720	3.6539	4.7966	4.9982	4.1594	2.7616	1.3560	2.2595		3.9838	5.7616	6.0597	4.8028	2.4200	0.9718
H10	2.1494	1.0856	2.1677	3.4147	3.8878	3.4083	2.6516	2.5210	3.9838		2.5001	4.3147	4.9739	4.2984	4.4959
H11	3.4087	2.1542	1.0860	2.1611	3.4123	3.8904	4.6355	4.9049	5.7616	2.5001		2.4885	4.3097	4.9752	6.5079
H12	3.8846	3.4066	2.1598	1.0867	2.1587	3.4080	5.3764	6.1260	6.0597	4.3147	2.4885		2.4868	4.3077	6.9872
H13	3.4092	3.8885	3.4123	2.1600	1.0861	2.1553	4.6871	5.7785	4.8028	4.9739	4.3097	2.4868		2.4884	5.7724
H14	2.1591	3.4137	3.8891	3.4101	2.1606	1.0848	2.7541	3.9690	2.4200	4.2984	4.9752	4.3077	2.4884		3.3637
H15	3.2003	4.3602	5.5999	5.9151	5.1253	3.7285	1.8884	2.3049	0.9718	4.4959	6.5079	6.9872	5.7724	3.3637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.960	C1	C2	H10	118.832
C1	C6	C5	119.810	C1	C6	H14	119.738
C1	C7	O8	124.594	C1	C7	O9	112.669
C2	C1	C6	120.034	C2	C1	C7	117.902
C2	C3	C4	119.991	C2	C3	H11	119.898
C3	C2	H10	121.208	C3	C4	C5	120.138
C3	C4	H12	119.941	C4	C3	H11	120.111
C4	C5	C6	120.067	C4	C5	H13	120.082
C5	C4	H12	119.920	C5	C6	H14	120.452
C6	C1	C7	122.064	C6	C5	H13	119.851
C7	O9	H15	107.280	O8	C7	O9	122.736

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

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	C	0.035
2	C	-0.140
3	C	-0.217
4	C	-0.161
5	C	-0.264
6	C	0.040
7	C	0.410
8	O	-0.460
9	O	-0.452
10	H	0.182
11	H	0.158
12	H	0.156
13	H	0.157
14	H	0.174
15	H	0.385

	x	y	z	Total
	-1.194	-1.796	0.000	2.156
CHELPG
AIM
ESP

	x	y	z
x	14.085	-0.213	0.000
y	-0.213	17.540	0.000
z	0.000	0.000	7.036

<r²>	331.295
(<r²>)^1/2	18.202

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

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

States and conformations

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